GENERAL INFO

Title: 000244769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl
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: -1038.55710476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0469 -1.2993 0.3711 2.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6501 -98.8786 -96.4142 -11.1984 -1.0067 0.0502

JOB |

Energies

Energy Value Units
SCF Done: -1038.55711232 Eh
Zero-point correction 0.229317 Eh
Thermal correction to Energy 0.243381 Eh
Thermal correction to Enthalpy 0.244325 Eh
Thermal correction to Gibbs Free Energy 0.185247 Eh
Sum of electronic and zero-point Energies -1038.327795 Eh
Sum of electronic and thermal Energies -1038.313731 Eh
Sum of electronic and thermal Enthalpies -1038.312787 Eh
Sum of electronic and thermal Free Energies -1038.371866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 1.2745 0.0757 2.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0671 -97.7084 -96.8858 9.2530 4.4695 -0.8131

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