GENERAL INFO

Title: /OPTFREQ A5P_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/696
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: -4020.20293504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6681 1.1392 -1.8728 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.0724 -358.7638 -417.4613 10.2123 -5.0422 -13.4414

JOB |

Energies

Energy Value Units
SCF Done: -4020.20293504 Eh
Zero-point correction 1.048947 Eh
Thermal correction to Energy 1.113189 Eh
Thermal correction to Enthalpy 1.114134 Eh
Thermal correction to Gibbs Free Energy 0.948224 Eh
Sum of electronic and zero-point Energies -4019.153988 Eh
Sum of electronic and thermal Energies -4019.089746 Eh
Sum of electronic and thermal Enthalpies -4019.088801 Eh
Sum of electronic and thermal Free Energies -4019.254711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 1.1392 -1.8728 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.0730 -358.7643 -417.4620 10.2122 -5.0422 -13.4416

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