GENERAL INFO

Title: 000104709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 2 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: -884.743598392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8846 4.8724 -1.3479 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0970 -98.9840 -105.2604 18.0325 14.8562 1.3575

JOB |

Energies

Energy Value Units
SCF Done: -884.743600375 Eh
Zero-point correction 0.204573 Eh
Thermal correction to Energy 0.219789 Eh
Thermal correction to Enthalpy 0.220733 Eh
Thermal correction to Gibbs Free Energy 0.159117 Eh
Sum of electronic and zero-point Energies -884.539028 Eh
Sum of electronic and thermal Energies -884.523811 Eh
Sum of electronic and thermal Enthalpies -884.522867 Eh
Sum of electronic and thermal Free Energies -884.584484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9090 4.8473 -1.4029 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3756 -99.2506 -105.2382 19.0689 14.3847 1.2887

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