GENERAL INFO

Title: 000056527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -892.946421600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3794 -0.7751 0.1535 1.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3183 -91.7151 -103.1026 29.2149 0.2666 0.1840

JOB |

Energies

Energy Value Units
SCF Done: -892.946419446 Eh
Zero-point correction 0.215801 Eh
Thermal correction to Energy 0.231917 Eh
Thermal correction to Enthalpy 0.232861 Eh
Thermal correction to Gibbs Free Energy 0.170515 Eh
Sum of electronic and zero-point Energies -892.730618 Eh
Sum of electronic and thermal Energies -892.714503 Eh
Sum of electronic and thermal Enthalpies -892.713558 Eh
Sum of electronic and thermal Free Energies -892.775904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3863 -0.7597 -0.1668 1.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6014 -92.5386 -103.0946 -29.1591 0.1669 0.1091

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