GENERAL INFO

Title: 000046646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -692.467603977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8683 2.9639 -0.9874 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2123 -83.9840 -83.6611 2.5074 -1.9888 -0.1075

JOB |

Energies

Energy Value Units
SCF Done: -692.467579471 Eh
Zero-point correction 0.204581 Eh
Thermal correction to Energy 0.218345 Eh
Thermal correction to Enthalpy 0.219289 Eh
Thermal correction to Gibbs Free Energy 0.162884 Eh
Sum of electronic and zero-point Energies -692.262998 Eh
Sum of electronic and thermal Energies -692.249235 Eh
Sum of electronic and thermal Enthalpies -692.248291 Eh
Sum of electronic and thermal Free Energies -692.304695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6583 -3.2404 0.0111 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7999 -84.5401 -83.8271 3.6568 -0.0271 -0.0131

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