GENERAL INFO

Title: 000119084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -791.366188156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 1.8104 0.0000 1.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1734 -98.1450 -116.5082 -4.4313 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -791.366176853 Eh
Zero-point correction 0.229283 Eh
Thermal correction to Energy 0.242552 Eh
Thermal correction to Enthalpy 0.243496 Eh
Thermal correction to Gibbs Free Energy 0.189627 Eh
Sum of electronic and zero-point Energies -791.136893 Eh
Sum of electronic and thermal Energies -791.123625 Eh
Sum of electronic and thermal Enthalpies -791.122681 Eh
Sum of electronic and thermal Free Energies -791.176550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7182 -1.8048 0.0000 1.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2125 -97.9847 -116.5078 4.4432 -0.0001 -0.0002

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