GENERAL INFO

Title: 000017787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -807.636250284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2271 -1.3037 0.0137 1.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3266 -99.6518 -107.8303 -23.5160 0.0620 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -807.636250301 Eh
Zero-point correction 0.229807 Eh
Thermal correction to Energy 0.243971 Eh
Thermal correction to Enthalpy 0.244915 Eh
Thermal correction to Gibbs Free Energy 0.188332 Eh
Sum of electronic and zero-point Energies -807.406443 Eh
Sum of electronic and thermal Energies -807.392280 Eh
Sum of electronic and thermal Enthalpies -807.391335 Eh
Sum of electronic and thermal Free Energies -807.447918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 1.3041 0.0137 1.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6020 -99.6713 -107.8303 -23.3669 -0.0609 -0.0157

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