GENERAL INFO

Title: 000142657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 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: -908.729960612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6531 0.6959 -2.1655 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8159 -97.8331 -106.2137 -22.4217 -12.8313 2.5500

JOB |

Energies

Energy Value Units
SCF Done: -908.729950092 Eh
Zero-point correction 0.189988 Eh
Thermal correction to Energy 0.204180 Eh
Thermal correction to Enthalpy 0.205124 Eh
Thermal correction to Gibbs Free Energy 0.147143 Eh
Sum of electronic and zero-point Energies -908.539962 Eh
Sum of electronic and thermal Energies -908.525771 Eh
Sum of electronic and thermal Enthalpies -908.524826 Eh
Sum of electronic and thermal Free Energies -908.582807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6135 -0.0320 -2.3021 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5889 -96.1323 -107.2454 -24.9606 -5.4534 0.0479

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