GENERAL INFO

Title: 000067750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -804.678408603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1905 5.3827 -2.0460 5.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2891 -67.4078 -66.2777 -3.3895 0.0236 4.0921

JOB |

Energies

Energy Value Units
SCF Done: -804.678414053 Eh
Zero-point correction 0.156974 Eh
Thermal correction to Energy 0.169487 Eh
Thermal correction to Enthalpy 0.170431 Eh
Thermal correction to Gibbs Free Energy 0.117503 Eh
Sum of electronic and zero-point Energies -804.521440 Eh
Sum of electronic and thermal Energies -804.508928 Eh
Sum of electronic and thermal Enthalpies -804.507983 Eh
Sum of electronic and thermal Free Energies -804.560911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 5.3302 2.0897 5.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9131 -65.4486 -66.2934 4.1137 0.1087 -3.8452

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