GENERAL INFO

Title: 000067877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -692.827746960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5597 -0.0849 -2.3747 7.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3586 -64.2534 -78.3595 8.3413 2.7823 -3.6029

JOB |

Energies

Energy Value Units
SCF Done: -692.827750011 Eh
Zero-point correction 0.217282 Eh
Thermal correction to Energy 0.231327 Eh
Thermal correction to Enthalpy 0.232271 Eh
Thermal correction to Gibbs Free Energy 0.174294 Eh
Sum of electronic and zero-point Energies -692.610468 Eh
Sum of electronic and thermal Energies -692.596423 Eh
Sum of electronic and thermal Enthalpies -692.595479 Eh
Sum of electronic and thermal Free Energies -692.653456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8039 0.5195 2.2017 8.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2512 -64.5371 -78.5116 -8.4932 -2.0215 -3.4444

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