GENERAL INFO

Title: 000280160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10F3NO
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: -967.893832661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8174 -1.0751 -0.0263 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7918 -105.0510 -113.9345 19.5221 3.1388 -2.0604

JOB |

Energies

Energy Value Units
SCF Done: -967.893825377 Eh
Zero-point correction 0.207976 Eh
Thermal correction to Energy 0.224038 Eh
Thermal correction to Enthalpy 0.224982 Eh
Thermal correction to Gibbs Free Energy 0.160616 Eh
Sum of electronic and zero-point Energies -967.685850 Eh
Sum of electronic and thermal Energies -967.669788 Eh
Sum of electronic and thermal Enthalpies -967.668844 Eh
Sum of electronic and thermal Free Energies -967.733209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8080 -1.1084 0.0132 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9316 -104.7921 -114.0059 -19.4447 3.2444 2.0797

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