GENERAL INFO

Title: /OPTFREQ A5P_ENDO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/695
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: -4020.20205663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9698 3.0291 -4.5867 5.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.7181 -368.5336 -407.3227 15.9009 -20.1138 -2.1387

JOB |

Energies

Energy Value Units
SCF Done: -4020.20205663 Eh
Zero-point correction 1.048840 Eh
Thermal correction to Energy 1.113169 Eh
Thermal correction to Enthalpy 1.114113 Eh
Thermal correction to Gibbs Free Energy 0.947903 Eh
Sum of electronic and zero-point Energies -4019.153217 Eh
Sum of electronic and thermal Energies -4019.088888 Eh
Sum of electronic and thermal Enthalpies -4019.087944 Eh
Sum of electronic and thermal Free Energies -4019.254154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9698 3.0291 -4.5867 5.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.7190 -368.5341 -407.3232 15.9007 -20.1135 -2.1389

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