GENERAL INFO

Title: 000126497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 F 1 N 2 O 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: -403.743780292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6104 -1.0259 -1.3722 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2907 -45.1087 -40.0328 -0.9391 1.1313 1.3211

JOB |

Energies

Energy Value Units
SCF Done: -403.743755739 Eh
Zero-point correction 0.130934 Eh
Thermal correction to Energy 0.140069 Eh
Thermal correction to Enthalpy 0.141013 Eh
Thermal correction to Gibbs Free Energy 0.096638 Eh
Sum of electronic and zero-point Energies -403.612822 Eh
Sum of electronic and thermal Energies -403.603687 Eh
Sum of electronic and thermal Enthalpies -403.602742 Eh
Sum of electronic and thermal Free Energies -403.647118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6353 -1.2092 -1.1800 2.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3186 -44.5111 -40.6325 -0.6106 1.2587 2.1302

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