GENERAL INFO

Title: /OPTFREQ A4P_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/701
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: -4020.17690076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6117 0.1325 1.7273 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.9916 -408.6017 -397.6154 26.3591 -5.9224 2.7536

JOB |

Energies

Energy Value Units
SCF Done: -4020.17690076 Eh
Zero-point correction 1.046209 Eh
Thermal correction to Energy 1.110286 Eh
Thermal correction to Enthalpy 1.111230 Eh
Thermal correction to Gibbs Free Energy 0.944514 Eh
Sum of electronic and zero-point Energies -4019.130692 Eh
Sum of electronic and thermal Energies -4019.066614 Eh
Sum of electronic and thermal Enthalpies -4019.065670 Eh
Sum of electronic and thermal Free Energies -4019.232387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6117 0.1325 1.7272 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.9916 -408.6017 -397.6154 26.3592 -5.9223 2.7536

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