GENERAL INFO

Title: 000016735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 1 N 1 O 3
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: -846.061934200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0007 -2.9663 -0.3415 4.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7561 -101.6049 -100.4128 -10.0528 -2.8171 -1.4375

JOB |

Energies

Energy Value Units
SCF Done: -846.061925165 Eh
Zero-point correction 0.261680 Eh
Thermal correction to Energy 0.278949 Eh
Thermal correction to Enthalpy 0.279893 Eh
Thermal correction to Gibbs Free Energy 0.213340 Eh
Sum of electronic and zero-point Energies -845.800246 Eh
Sum of electronic and thermal Energies -845.782976 Eh
Sum of electronic and thermal Enthalpies -845.782032 Eh
Sum of electronic and thermal Free Energies -845.848585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0176 -2.8791 0.6979 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9391 -101.0860 -101.3061 8.7996 -4.2118 1.9890

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