GENERAL INFO

Title: 000069927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49561
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: -869.858638190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4256 1.5661 -0.3771 2.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6951 -109.0028 -127.8695 8.1391 -0.9251 -0.1058

JOB |

Energies

Energy Value Units
SCF Done: -869.858620597 Eh
Zero-point correction 0.284271 Eh
Thermal correction to Energy 0.300659 Eh
Thermal correction to Enthalpy 0.301603 Eh
Thermal correction to Gibbs Free Energy 0.241147 Eh
Sum of electronic and zero-point Energies -869.574350 Eh
Sum of electronic and thermal Energies -869.557962 Eh
Sum of electronic and thermal Enthalpies -869.557017 Eh
Sum of electronic and thermal Free Energies -869.617474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 -1.5679 -0.2930 2.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8477 -108.8531 -127.8195 8.1426 0.7894 -0.5463

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