GENERAL INFO

Title: 000009350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 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: -869.817947471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5542 2.3038 -0.7552 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2371 -117.7803 -121.4169 -11.8548 1.7432 2.2960

JOB |

Energies

Energy Value Units
SCF Done: -869.817926599 Eh
Zero-point correction 0.282302 Eh
Thermal correction to Energy 0.299260 Eh
Thermal correction to Enthalpy 0.300204 Eh
Thermal correction to Gibbs Free Energy 0.235686 Eh
Sum of electronic and zero-point Energies -869.535625 Eh
Sum of electronic and thermal Energies -869.518667 Eh
Sum of electronic and thermal Enthalpies -869.517723 Eh
Sum of electronic and thermal Free Energies -869.582241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1210 1.7846 -0.7791 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2732 -110.9517 -121.5340 -10.3465 2.4215 1.6866

Report data Creative Commons License
This HTML file Creative Commons License