GENERAL INFO

Title: 000120920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 F 3 N 1 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: -894.138184890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6322 0.9403 4.4063 7.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7503 -95.9568 -102.1373 6.0111 2.9095 1.3877

JOB |

Energies

Energy Value Units
SCF Done: -894.138140259 Eh
Zero-point correction 0.240874 Eh
Thermal correction to Energy 0.255649 Eh
Thermal correction to Enthalpy 0.256593 Eh
Thermal correction to Gibbs Free Energy 0.199117 Eh
Sum of electronic and zero-point Energies -893.897266 Eh
Sum of electronic and thermal Energies -893.882491 Eh
Sum of electronic and thermal Enthalpies -893.881547 Eh
Sum of electronic and thermal Free Energies -893.939023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2326 3.5836 0.5856 7.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8297 -96.5583 -99.9722 4.9618 -3.1887 -2.3682

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