GENERAL INFO

Title: 000127422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 F 1 N 1 O 3
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: -654.604003051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2298 -0.5176 3.5900 3.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1614 -73.2155 -72.0340 11.1070 -1.9449 3.5925

JOB |

Energies

Energy Value Units
SCF Done: -654.603984661 Eh
Zero-point correction 0.213885 Eh
Thermal correction to Energy 0.226945 Eh
Thermal correction to Enthalpy 0.227889 Eh
Thermal correction to Gibbs Free Energy 0.175115 Eh
Sum of electronic and zero-point Energies -654.390100 Eh
Sum of electronic and thermal Energies -654.377040 Eh
Sum of electronic and thermal Enthalpies -654.376096 Eh
Sum of electronic and thermal Free Energies -654.428870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1350 -0.2599 -3.6488 3.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7393 -73.3035 -71.9097 -10.8827 -2.8554 -3.3020

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