GENERAL INFO

Title: /OPTFREQ A5P_EXO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/693
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: -4020.20483232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 -0.2649 5.0215 5.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.2781 -388.8072 -407.7022 2.2098 -12.6827 -9.3376

JOB |

Energies

Energy Value Units
SCF Done: -4020.20483232 Eh
Zero-point correction 1.048586 Eh
Thermal correction to Energy 1.112979 Eh
Thermal correction to Enthalpy 1.113923 Eh
Thermal correction to Gibbs Free Energy 0.947105 Eh
Sum of electronic and zero-point Energies -4019.156246 Eh
Sum of electronic and thermal Energies -4019.091853 Eh
Sum of electronic and thermal Enthalpies -4019.090909 Eh
Sum of electronic and thermal Free Energies -4019.257727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 -0.2649 5.0215 5.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.2796 -388.8085 -407.7031 2.2097 -12.6831 -9.3374

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