GENERAL INFO

Title: 000283501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10FO3P
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: -1128.98821863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3420 3.7726 0.7997 3.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3141 -109.3802 -104.9111 -3.5727 -8.0895 1.0801

JOB |

Energies

Energy Value Units
SCF Done: -1128.98819097 Eh
Zero-point correction 0.192184 Eh
Thermal correction to Energy 0.207704 Eh
Thermal correction to Enthalpy 0.208648 Eh
Thermal correction to Gibbs Free Energy 0.145782 Eh
Sum of electronic and zero-point Energies -1128.796007 Eh
Sum of electronic and thermal Energies -1128.780487 Eh
Sum of electronic and thermal Enthalpies -1128.779543 Eh
Sum of electronic and thermal Free Energies -1128.842409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 -3.8711 -0.0459 3.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0159 -107.8956 -107.0367 2.2528 3.6957 0.9467

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