acetic

Title:	acetic
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/14
Program:	Molcas 8.0 - service pack 1
Author:	Otten, Edwin
Formula:	C 2 H 4 O 2
Calculation type:	Geometry optimization
Method:	DFT ( BLYP )

Atomic coordinates [Å] (optimized)

8
acetic
C	-0.965988	0.973432	0.143530
C	-2.477571	0.921693	0.011524
O	-0.359484	-0.115704	-0.556741
O	-0.279315	1.819140	0.760903
H	-2.762224	0.970823	-1.058569
H	-2.856549	-0.039806	0.411816
H	-2.925900	1.765779	0.562439
H	0.643832	-0.060358	-0.455603

Atom		x	y	z	basis set
Atom		x	y	z	TYPE	(primitive) / [contracted]

MOLECULAR INFO

Symmetry

Character Table for C1


Charge	0.000
Multiplicity	1

Integrals


Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Two-Electron Repulsion integrals

Bond distances

Atom1	Atom2	Distance
C1	C2	1.518217
C1	O3	1.429842
C1	O4	1.252155
C2	H5	1.108396
C2	H6	1.108304
C2	H7	1.103172
O3	H8	1.009919

JOB |

SCF

Orbital specifications


Symmetry species	1
	a
Frozen orbitals	0
Secondary orbitals	28
Deleted orbitals	0
Total number of orbitals	44

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

LoProp Charges

Mulliken atomic charges

Final KS-DFT energy


Total KS-DFT energy (BLYP)	-228.9997491090
Total spin, S	0.000
Total spin, S(S+1)	0.000

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