GENERAL INFO

Title: 000074841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41868
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: -869.854011812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2481 -1.9223 -0.0427 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8347 -111.2045 -127.6823 4.9787 0.6639 -1.3311

JOB |

Energies

Energy Value Units
SCF Done: -869.854001491 Eh
Zero-point correction 0.284166 Eh
Thermal correction to Energy 0.300502 Eh
Thermal correction to Enthalpy 0.301446 Eh
Thermal correction to Gibbs Free Energy 0.240884 Eh
Sum of electronic and zero-point Energies -869.569835 Eh
Sum of electronic and thermal Energies -869.553500 Eh
Sum of electronic and thermal Enthalpies -869.552556 Eh
Sum of electronic and thermal Free Energies -869.613117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 1.9196 -0.0814 1.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8675 -110.9327 -127.7317 4.9077 -0.7844 1.0241

Report data Creative Commons License
This HTML file Creative Commons License