GENERAL INFO

Title: 000015566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 O 2 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: -1185.39861369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4603 1.9753 -3.6286 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4587 -122.1524 -125.1446 -5.8403 0.6992 5.1259

JOB |

Energies

Energy Value Units
SCF Done: -1185.39864184 Eh
Zero-point correction 0.276247 Eh
Thermal correction to Energy 0.294630 Eh
Thermal correction to Enthalpy 0.295574 Eh
Thermal correction to Gibbs Free Energy 0.225990 Eh
Sum of electronic and zero-point Energies -1185.122395 Eh
Sum of electronic and thermal Energies -1185.104012 Eh
Sum of electronic and thermal Enthalpies -1185.103068 Eh
Sum of electronic and thermal Free Energies -1185.172652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2197 2.3211 -3.5113 4.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8290 -123.6986 -123.9620 -5.0327 -0.3942 5.3494

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