GENERAL INFO

Title: 000075051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 O 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1187.50155955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8157 2.0522 8.9123 9.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7835 -118.1993 -165.6181 -5.1379 -12.1936 -10.4810

JOB |

Energies

Energy Value Units
SCF Done: -1187.50153515 Eh
Zero-point correction 0.303715 Eh
Thermal correction to Energy 0.323653 Eh
Thermal correction to Enthalpy 0.324597 Eh
Thermal correction to Gibbs Free Energy 0.252434 Eh
Sum of electronic and zero-point Energies -1187.197820 Eh
Sum of electronic and thermal Energies -1187.177882 Eh
Sum of electronic and thermal Enthalpies -1187.176938 Eh
Sum of electronic and thermal Free Energies -1187.249102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9902 -1.9593 -8.8767 9.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0219 -119.3713 -163.4746 -5.0684 -14.6537 -7.3894

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