GENERAL INFO

Title: /OPTFREQ A3PP_ENDO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/704
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 64 H 57 N 1 O 4 P 2 Rh 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4020.19371920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4359 1.3113 -1.0220 2.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.8015 -363.8007 -411.3493 30.3516 11.0791 -13.2360

JOB |

Energies

Energy Value Units
SCF Done: -4020.19371920 Eh
Zero-point correction 1.049444 Eh
Thermal correction to Energy 1.113302 Eh
Thermal correction to Enthalpy 1.114246 Eh
Thermal correction to Gibbs Free Energy 0.949667 Eh
Sum of electronic and zero-point Energies -4019.144275 Eh
Sum of electronic and thermal Energies -4019.080417 Eh
Sum of electronic and thermal Enthalpies -4019.079473 Eh
Sum of electronic and thermal Free Energies -4019.244052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4359 1.3113 -1.0219 2.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.8018 -363.8012 -411.3497 30.3516 11.0792 -13.2359

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