GENERAL INFO

Title: /OPTFREQ A5P_EXO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/694
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: -4020.20816382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7537 1.5691 -1.6285 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.0988 -396.3057 -406.4257 -2.9533 19.1631 10.5886

JOB |

Energies

Energy Value Units
SCF Done: -4020.20816382 Eh
Zero-point correction 1.048995 Eh
Thermal correction to Energy 1.113170 Eh
Thermal correction to Enthalpy 1.114115 Eh
Thermal correction to Gibbs Free Energy 0.948687 Eh
Sum of electronic and zero-point Energies -4019.159169 Eh
Sum of electronic and thermal Energies -4019.094993 Eh
Sum of electronic and thermal Enthalpies -4019.094049 Eh
Sum of electronic and thermal Free Energies -4019.259477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7536 1.5691 -1.6285 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.0982 -396.3051 -406.4256 -2.9531 19.1632 10.5887

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