GENERAL INFO

Title: 000031984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 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: -1115.64397597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7610 6.3068 -0.7821 6.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1806 -167.6665 -143.9589 -12.3735 -8.6469 -4.7583

JOB |

Energies

Energy Value Units
SCF Done: -1115.64380064 Eh
Zero-point correction 0.344457 Eh
Thermal correction to Energy 0.365605 Eh
Thermal correction to Enthalpy 0.366549 Eh
Thermal correction to Gibbs Free Energy 0.291163 Eh
Sum of electronic and zero-point Energies -1115.299344 Eh
Sum of electronic and thermal Energies -1115.278196 Eh
Sum of electronic and thermal Enthalpies -1115.277252 Eh
Sum of electronic and thermal Free Energies -1115.352638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 -6.2825 1.1225 6.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7262 -165.8358 -143.3003 14.1931 8.2760 -2.9108

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