GENERAL INFO

Title: 000037722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -615.134705252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6850 -3.5755 -4.5461 6.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8546 -66.2591 -74.1221 10.0456 -2.9431 0.0929

JOB |

Energies

Energy Value Units
SCF Done: -615.134734245 Eh
Zero-point correction 0.170460 Eh
Thermal correction to Energy 0.182095 Eh
Thermal correction to Enthalpy 0.183039 Eh
Thermal correction to Gibbs Free Energy 0.132505 Eh
Sum of electronic and zero-point Energies -614.964274 Eh
Sum of electronic and thermal Energies -614.952639 Eh
Sum of electronic and thermal Enthalpies -614.951695 Eh
Sum of electronic and thermal Free Energies -615.002229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7601 -5.4775 1.7003 6.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7003 -67.2435 -72.3153 -6.8909 -7.2969 2.7216

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