GENERAL INFO

Title: 000015463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -961.272636727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0433 -1.9347 -0.0041 2.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3073 -87.1034 -85.9216 -10.5618 -0.0241 -0.0258

JOB |

Energies

Energy Value Units
SCF Done: -961.272636996 Eh
Zero-point correction 0.196474 Eh
Thermal correction to Energy 0.207613 Eh
Thermal correction to Enthalpy 0.208557 Eh
Thermal correction to Gibbs Free Energy 0.157471 Eh
Sum of electronic and zero-point Energies -961.076163 Eh
Sum of electronic and thermal Energies -961.065024 Eh
Sum of electronic and thermal Enthalpies -961.064080 Eh
Sum of electronic and thermal Free Energies -961.115166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1381 -1.8292 0.0091 2.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1425 -85.7508 -85.9219 9.1728 -0.0486 0.0217

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