GENERAL INFO

Title: /OPTFREQ A3PP_EXO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/703
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: -4020.19788909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 -4.1263 -2.5959 4.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.3619 -382.5571 -406.2538 -9.6394 -9.9459 0.8780

JOB |

Energies

Energy Value Units
SCF Done: -4020.19788909 Eh
Zero-point correction 1.049919 Eh
Thermal correction to Energy 1.113415 Eh
Thermal correction to Enthalpy 1.114359 Eh
Thermal correction to Gibbs Free Energy 0.951164 Eh
Sum of electronic and zero-point Energies -4019.147970 Eh
Sum of electronic and thermal Energies -4019.084474 Eh
Sum of electronic and thermal Enthalpies -4019.083530 Eh
Sum of electronic and thermal Free Energies -4019.246725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 -4.1263 -2.5959 4.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.3625 -382.5577 -406.2542 -9.6393 -9.9460 0.8780

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