GENERAL INFO

Title: 000251189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO
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: -923.442251257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5391 -0.9788 -1.4834 2.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0685 -75.5020 -80.1006 2.5181 -6.6334 -0.8125

JOB |

Energies

Energy Value Units
SCF Done: -923.442243711 Eh
Zero-point correction 0.204626 Eh
Thermal correction to Energy 0.217046 Eh
Thermal correction to Enthalpy 0.217990 Eh
Thermal correction to Gibbs Free Energy 0.164844 Eh
Sum of electronic and zero-point Energies -923.237617 Eh
Sum of electronic and thermal Energies -923.225197 Eh
Sum of electronic and thermal Enthalpies -923.224253 Eh
Sum of electronic and thermal Free Energies -923.277400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6246 0.9756 1.3911 2.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8278 -75.7351 -79.6248 -3.2202 6.2028 -0.4995

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