GENERAL INFO

Title: /M06_calculations A_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Xu, Jihong
Formula: C42H34O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2579.47798233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1407 6.7915 2.1129 7.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3712 -292.6801 -269.8332 2.5445 -0.9096 -8.8676

JOB |

Energies

Energy Value Units
SCF Done: -2579.47798233 Eh
Zero-point correction 0.637315 Eh
Thermal correction to Energy 0.679350 Eh
Thermal correction to Enthalpy 0.680294 Eh
Thermal correction to Gibbs Free Energy 0.560213 Eh
Sum of electronic and zero-point Energies -2578.840667 Eh
Sum of electronic and thermal Energies -2578.798633 Eh
Sum of electronic and thermal Enthalpies -2578.797689 Eh
Sum of electronic and thermal Free Energies -2578.917769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1407 6.7915 2.1128 7.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.3714 -292.6805 -269.8336 2.5445 -0.9095 -8.8676

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