GENERAL INFO

Title: 000134201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 F 1 N 2
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: -328.654033145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2447 -0.5291 -1.5352 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4682 -41.2709 -34.2551 -4.0840 -2.4781 1.6293

JOB |

Energies

Energy Value Units
SCF Done: -328.654043882 Eh
Zero-point correction 0.128311 Eh
Thermal correction to Energy 0.136060 Eh
Thermal correction to Enthalpy 0.137004 Eh
Thermal correction to Gibbs Free Energy 0.096827 Eh
Sum of electronic and zero-point Energies -328.525733 Eh
Sum of electronic and thermal Energies -328.517984 Eh
Sum of electronic and thermal Enthalpies -328.517040 Eh
Sum of electronic and thermal Free Energies -328.557217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1881 0.6834 1.5193 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8401 -41.9953 -34.5424 3.3447 2.6218 1.3953

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