GENERAL INFO

Title: /OPTFREQ A4P_ENDO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/700
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: -4020.16821017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 -1.4491 4.1762 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.1149 -392.7090 -406.4821 26.4139 -15.8816 -0.7004

JOB |

Energies

Energy Value Units
SCF Done: -4020.16821017 Eh
Zero-point correction 1.045152 Eh
Thermal correction to Energy 1.109578 Eh
Thermal correction to Enthalpy 1.110522 Eh
Thermal correction to Gibbs Free Energy 0.942427 Eh
Sum of electronic and zero-point Energies -4019.123058 Eh
Sum of electronic and thermal Energies -4019.058632 Eh
Sum of electronic and thermal Enthalpies -4019.057688 Eh
Sum of electronic and thermal Free Energies -4019.225783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 -1.4490 4.1762 4.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.1150 -392.7095 -406.4824 26.4139 -15.8821 -0.7006

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