GENERAL INFO

Title: 000082194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52427
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: -784.835272838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.6456 2.3612 5.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0568 -70.3464 -65.0378 0.0005 0.0001 -3.2307

JOB |

Energies

Energy Value Units
SCF Done: -784.835289990 Eh
Zero-point correction 0.170140 Eh
Thermal correction to Energy 0.182017 Eh
Thermal correction to Enthalpy 0.182961 Eh
Thermal correction to Gibbs Free Energy 0.130947 Eh
Sum of electronic and zero-point Energies -784.665150 Eh
Sum of electronic and thermal Energies -784.653273 Eh
Sum of electronic and thermal Enthalpies -784.652329 Eh
Sum of electronic and thermal Free Energies -784.704343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.6276 -3.7414 5.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0561 -70.3448 -64.2608 -0.0003 0.0001 1.3411

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