GENERAL INFO

Title: 000043301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -771.895145414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4224 -2.3497 2.7659 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7730 -97.9378 -97.2758 -8.7673 7.5975 -1.6176

JOB |

Energies

Energy Value Units
SCF Done: -771.895077817 Eh
Zero-point correction 0.264076 Eh
Thermal correction to Energy 0.281997 Eh
Thermal correction to Enthalpy 0.282941 Eh
Thermal correction to Gibbs Free Energy 0.215357 Eh
Sum of electronic and zero-point Energies -771.631002 Eh
Sum of electronic and thermal Energies -771.613081 Eh
Sum of electronic and thermal Enthalpies -771.612137 Eh
Sum of electronic and thermal Free Energies -771.679721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 -2.7273 -2.3864 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8583 -97.4428 -97.8457 9.7136 6.0796 1.6050

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