GENERAL INFO

Title: 000013039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 1 N 2 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: -554.878123448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0218 -6.0646 -0.0001 6.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8104 -62.1873 -67.5194 -5.4785 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.878129472 Eh
Zero-point correction 0.133390 Eh
Thermal correction to Energy 0.143231 Eh
Thermal correction to Enthalpy 0.144175 Eh
Thermal correction to Gibbs Free Energy 0.097683 Eh
Sum of electronic and zero-point Energies -554.744740 Eh
Sum of electronic and thermal Energies -554.734898 Eh
Sum of electronic and thermal Enthalpies -554.733954 Eh
Sum of electronic and thermal Free Energies -554.780446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2914 5.9226 -0.0001 6.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8374 -62.3783 -67.5194 -4.3578 0.0003 0.0002

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