GENERAL INFO

Title: /ACET/OPTFREQ B6B7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1008
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 24 H 21 Cl 1 P 1 Rh 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1839.12139662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5872 6.4379 1.7169 7.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9000 -192.2421 -170.5701 -9.6723 -4.4735 -5.8271

JOB |

Energies

Energy Value Units
SCF Done: -1839.12139662 Eh
Zero-point correction 0.371563 Eh
Thermal correction to Energy 0.396864 Eh
Thermal correction to Enthalpy 0.397808 Eh
Thermal correction to Gibbs Free Energy 0.314184 Eh
Sum of electronic and zero-point Energies -1838.749833 Eh
Sum of electronic and thermal Energies -1838.724532 Eh
Sum of electronic and thermal Enthalpies -1838.723588 Eh
Sum of electronic and thermal Free Energies -1838.807212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7631 6.3437 1.4721 7.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6984 -191.8128 -169.4887 -10.4968 -3.7113 -4.8990

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