GENERAL INFO

Title: 000009831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 1 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: -578.070361532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9768 4.7887 -0.0674 5.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0221 -63.8888 -72.4034 14.3078 0.1836 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -578.070342791 Eh
Zero-point correction 0.171396 Eh
Thermal correction to Energy 0.181490 Eh
Thermal correction to Enthalpy 0.182435 Eh
Thermal correction to Gibbs Free Energy 0.134823 Eh
Sum of electronic and zero-point Energies -577.898947 Eh
Sum of electronic and thermal Energies -577.888852 Eh
Sum of electronic and thermal Enthalpies -577.887908 Eh
Sum of electronic and thermal Free Energies -577.935520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8697 4.8535 0.0753 5.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7989 -64.4837 -72.4022 -14.0328 0.1824 0.0073

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