GENERAL INFO

Title: 000114258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -726.190823882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8725 2.2561 -0.3155 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3594 -50.1594 -54.4438 -7.4020 -0.8358 1.0841

JOB |

Energies

Energy Value Units
SCF Done: -726.190819528 Eh
Zero-point correction 0.101532 Eh
Thermal correction to Energy 0.111061 Eh
Thermal correction to Enthalpy 0.112005 Eh
Thermal correction to Gibbs Free Energy 0.067196 Eh
Sum of electronic and zero-point Energies -726.089287 Eh
Sum of electronic and thermal Energies -726.079759 Eh
Sum of electronic and thermal Enthalpies -726.078815 Eh
Sum of electronic and thermal Free Energies -726.123624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7738 -2.3469 -0.4890 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2421 -51.3997 -53.6987 -6.0945 -3.2265 1.5247

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