GENERAL INFO

Title: 000187446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 F 1 N 1 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: -1113.90429135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7053 4.9292 -0.0366 5.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0069 -106.9606 -112.3900 -26.3073 -1.7222 3.3410

JOB |

Energies

Energy Value Units
SCF Done: -1113.90429051 Eh
Zero-point correction 0.292887 Eh
Thermal correction to Energy 0.312732 Eh
Thermal correction to Enthalpy 0.313676 Eh
Thermal correction to Gibbs Free Energy 0.239976 Eh
Sum of electronic and zero-point Energies -1113.611404 Eh
Sum of electronic and thermal Energies -1113.591558 Eh
Sum of electronic and thermal Enthalpies -1113.590614 Eh
Sum of electronic and thermal Free Energies -1113.664314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 4.8414 0.4565 5.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1603 -104.8013 -112.9213 23.0126 0.4212 -3.3580

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