GENERAL INFO

Title: 000012857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 2 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: -747.718586904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1580 -3.2503 1.3459 4.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7282 -84.4485 -86.7182 -1.5664 -0.1213 -0.9798

JOB |

Energies

Energy Value Units
SCF Done: -747.718550964 Eh
Zero-point correction 0.219579 Eh
Thermal correction to Energy 0.235039 Eh
Thermal correction to Enthalpy 0.235983 Eh
Thermal correction to Gibbs Free Energy 0.174737 Eh
Sum of electronic and zero-point Energies -747.498972 Eh
Sum of electronic and thermal Energies -747.483512 Eh
Sum of electronic and thermal Enthalpies -747.482568 Eh
Sum of electronic and thermal Free Energies -747.543814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1775 3.3421 -1.0600 4.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3831 -84.3801 -86.8612 2.0439 0.1145 -0.7600

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