GENERAL INFO

Title: 000229820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10FN
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: -693.165056885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7054 -2.6098 2.2003 3.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8917 -103.6501 -86.2332 7.3816 4.5724 7.2443

JOB |

Energies

Energy Value Units
SCF Done: -693.164996192 Eh
Zero-point correction 0.195843 Eh
Thermal correction to Energy 0.209125 Eh
Thermal correction to Enthalpy 0.210069 Eh
Thermal correction to Gibbs Free Energy 0.152856 Eh
Sum of electronic and zero-point Energies -692.969153 Eh
Sum of electronic and thermal Energies -692.955871 Eh
Sum of electronic and thermal Enthalpies -692.954927 Eh
Sum of electronic and thermal Free Energies -693.012140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 -3.1217 1.6048 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7990 -105.7037 -84.2955 6.9155 6.2554 2.5856

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