GENERAL INFO

Title: 000009812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 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: -769.565235202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0485 3.8940 0.7798 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8226 -90.0637 -102.2338 16.7889 3.6390 -2.0271

JOB |

Energies

Energy Value Units
SCF Done: -769.565235880 Eh
Zero-point correction 0.223254 Eh
Thermal correction to Energy 0.237322 Eh
Thermal correction to Enthalpy 0.238266 Eh
Thermal correction to Gibbs Free Energy 0.181146 Eh
Sum of electronic and zero-point Energies -769.341982 Eh
Sum of electronic and thermal Energies -769.327914 Eh
Sum of electronic and thermal Enthalpies -769.326970 Eh
Sum of electronic and thermal Free Energies -769.384090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0646 3.8748 0.8119 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1154 -90.1323 -102.2654 16.5429 3.7181 -1.9334

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