GENERAL INFO

Title: 000008264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 F 1 N 2 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: -784.815084589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0915 -4.9192 0.6101 4.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3946 -69.0864 -66.8879 0.1917 0.4842 2.7188

JOB |

Energies

Energy Value Units
SCF Done: -784.815070965 Eh
Zero-point correction 0.169507 Eh
Thermal correction to Energy 0.182126 Eh
Thermal correction to Enthalpy 0.183070 Eh
Thermal correction to Gibbs Free Energy 0.131129 Eh
Sum of electronic and zero-point Energies -784.645564 Eh
Sum of electronic and thermal Energies -784.632945 Eh
Sum of electronic and thermal Enthalpies -784.632001 Eh
Sum of electronic and thermal Free Energies -784.683942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 4.9260 0.5546 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4483 -67.9614 -66.7279 -0.4282 -1.0291 -2.3614

Report data Creative Commons License
This HTML file Creative Commons License