GENERAL INFO

Title: 000151786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 1 N 2 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: -822.645027298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2702 -0.1465 1.0001 5.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4855 -103.0985 -97.8838 -2.1096 -5.8322 0.5841

JOB |

Energies

Energy Value Units
SCF Done: -822.644992051 Eh
Zero-point correction 0.208237 Eh
Thermal correction to Energy 0.224194 Eh
Thermal correction to Enthalpy 0.225139 Eh
Thermal correction to Gibbs Free Energy 0.164441 Eh
Sum of electronic and zero-point Energies -822.436755 Eh
Sum of electronic and thermal Energies -822.420798 Eh
Sum of electronic and thermal Enthalpies -822.419853 Eh
Sum of electronic and thermal Free Energies -822.480551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3306 -0.2980 0.5433 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6766 -102.7732 -98.7106 -2.0576 -3.9460 -1.2125

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