GENERAL INFO

Title: 000240359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.507608590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7685 2.4573 1.3925 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6662 -78.1004 -89.2706 6.4070 8.4466 3.3648

JOB |

Energies

Energy Value Units
SCF Done: -961.507575022 Eh
Zero-point correction 0.209069 Eh
Thermal correction to Energy 0.222751 Eh
Thermal correction to Enthalpy 0.223696 Eh
Thermal correction to Gibbs Free Energy 0.165480 Eh
Sum of electronic and zero-point Energies -961.298506 Eh
Sum of electronic and thermal Energies -961.284824 Eh
Sum of electronic and thermal Enthalpies -961.283879 Eh
Sum of electronic and thermal Free Energies -961.342095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6831 -2.5715 -1.4148 4.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7194 -80.1189 -86.5895 -4.4697 -8.4050 4.5660

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