GENERAL INFO

Title: 000291242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2
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: -1614.49297608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -4.3381 0.4303 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7783 -131.2506 -133.8941 0.0056 -0.0176 3.8278

JOB |

Energies

Energy Value Units
SCF Done: -1614.49298487 Eh
Zero-point correction 0.281455 Eh
Thermal correction to Energy 0.299606 Eh
Thermal correction to Enthalpy 0.300550 Eh
Thermal correction to Gibbs Free Energy 0.235641 Eh
Sum of electronic and zero-point Energies -1614.211530 Eh
Sum of electronic and thermal Energies -1614.193379 Eh
Sum of electronic and thermal Enthalpies -1614.192435 Eh
Sum of electronic and thermal Free Energies -1614.257344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.3510 0.2705 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7779 -128.6533 -133.6075 -0.0002 -0.0008 3.8080

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