GENERAL INFO

Title: 000162976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 N 2 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: -979.393665713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5892 -2.5864 -1.1993 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6978 -132.3281 -116.5936 2.1035 14.0923 4.4163

JOB |

Energies

Energy Value Units
SCF Done: -979.393650688 Eh
Zero-point correction 0.306070 Eh
Thermal correction to Energy 0.326265 Eh
Thermal correction to Enthalpy 0.327210 Eh
Thermal correction to Gibbs Free Energy 0.255526 Eh
Sum of electronic and zero-point Energies -979.087581 Eh
Sum of electronic and thermal Energies -979.067385 Eh
Sum of electronic and thermal Enthalpies -979.066441 Eh
Sum of electronic and thermal Free Energies -979.138125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5372 2.6102 -1.2573 3.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6911 -132.7921 -116.4356 0.4577 -13.7470 -4.2198

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