GENERAL INFO

Title: 000101306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2
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: -1458.66689335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 2.5080 0.0001 2.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0076 -113.8122 -95.1451 0.0712 -0.0115 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1458.66689278 Eh
Zero-point correction 0.191142 Eh
Thermal correction to Energy 0.203611 Eh
Thermal correction to Enthalpy 0.204555 Eh
Thermal correction to Gibbs Free Energy 0.150858 Eh
Sum of electronic and zero-point Energies -1458.475751 Eh
Sum of electronic and thermal Energies -1458.463282 Eh
Sum of electronic and thermal Enthalpies -1458.462338 Eh
Sum of electronic and thermal Free Energies -1458.516035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -2.5080 0.0005 2.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0073 -111.3714 -95.1451 0.0208 0.0120 0.0084

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