GENERAL INFO

Title: /OPTFREQ C3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1083
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.54336635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0703 2.6588 0.3089 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.9204 -411.4021 -419.8634 23.9455 11.1260 3.5380

JOB |

Energies

Energy Value Units
SCF Done: -3240.54336634 Eh
Zero-point correction 0.587396 Eh
Thermal correction to Energy 0.622286 Eh
Thermal correction to Enthalpy 0.623230 Eh
Thermal correction to Gibbs Free Energy 0.528427 Eh
Sum of electronic and zero-point Energies -3239.955971 Eh
Sum of electronic and thermal Energies -3239.921080 Eh
Sum of electronic and thermal Enthalpies -3239.920136 Eh
Sum of electronic and thermal Free Energies -3240.014940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3718 0.2131 2.0081 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.5460 -414.5042 -416.1069 2.1111 23.7024 0.4661

Report data Creative Commons License
This HTML file Creative Commons License