GENERAL INFO

Title: 000083362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 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: -1230.07879825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3510 2.5613 1.5582 3.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4618 -121.4061 -135.8357 -7.3557 -4.8244 -5.9951

JOB |

Energies

Energy Value Units
SCF Done: -1230.07874683 Eh
Zero-point correction 0.284031 Eh
Thermal correction to Energy 0.300441 Eh
Thermal correction to Enthalpy 0.301385 Eh
Thermal correction to Gibbs Free Energy 0.239707 Eh
Sum of electronic and zero-point Energies -1229.794716 Eh
Sum of electronic and thermal Energies -1229.778306 Eh
Sum of electronic and thermal Enthalpies -1229.777362 Eh
Sum of electronic and thermal Free Energies -1229.839039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7400 -2.4107 -1.4057 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2477 -118.7601 -134.9837 7.7538 5.1557 -5.6105

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