GENERAL INFO

Title: /OPTFREQ A4P_EXO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/698
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: -4020.18754483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 5.3307 -3.0640 6.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.7840 -380.3064 -396.1005 13.1685 -21.4168 6.8443

JOB |

Energies

Energy Value Units
SCF Done: -4020.18754483 Eh
Zero-point correction 1.048981 Eh
Thermal correction to Energy 1.113268 Eh
Thermal correction to Enthalpy 1.114212 Eh
Thermal correction to Gibbs Free Energy 0.947220 Eh
Sum of electronic and zero-point Energies -4019.138564 Eh
Sum of electronic and thermal Energies -4019.074277 Eh
Sum of electronic and thermal Enthalpies -4019.073333 Eh
Sum of electronic and thermal Free Energies -4019.240324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 5.3308 -3.0640 6.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.7832 -380.3058 -396.1003 13.1686 -21.4168 6.8443

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