GENERAL INFO

Title: 000157919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -848.234189183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8158 -0.9084 0.8511 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2122 -97.7512 -108.8351 -11.6982 -1.1352 -5.5611

JOB |

Energies

Energy Value Units
SCF Done: -848.234187693 Eh
Zero-point correction 0.297295 Eh
Thermal correction to Energy 0.313584 Eh
Thermal correction to Enthalpy 0.314528 Eh
Thermal correction to Gibbs Free Energy 0.252346 Eh
Sum of electronic and zero-point Energies -847.936893 Eh
Sum of electronic and thermal Energies -847.920603 Eh
Sum of electronic and thermal Enthalpies -847.919659 Eh
Sum of electronic and thermal Free Energies -847.981841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8467 -0.9012 -0.7069 4.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8723 -97.6853 -108.8841 11.9043 -1.5091 5.0315

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