GENERAL INFO

Title: 000014598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 1 N 1 O 2
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: -770.963060368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 -0.9590 -0.0546 0.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6979 -88.7267 -99.5784 -1.1127 12.6024 -3.5106

JOB |

Energies

Energy Value Units
SCF Done: -770.963038934 Eh
Zero-point correction 0.259984 Eh
Thermal correction to Energy 0.277038 Eh
Thermal correction to Enthalpy 0.277982 Eh
Thermal correction to Gibbs Free Energy 0.210727 Eh
Sum of electronic and zero-point Energies -770.703055 Eh
Sum of electronic and thermal Energies -770.686001 Eh
Sum of electronic and thermal Enthalpies -770.685057 Eh
Sum of electronic and thermal Free Energies -770.752312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2556 -0.9413 -0.2001 0.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1218 -88.2244 -100.8960 -3.0992 11.9834 -1.4721

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