GENERAL INFO

Title: 000290134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO
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: -960.288403373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3861 -2.3824 0.0185 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4185 -77.5515 -86.7998 -12.4635 0.1983 0.1891

JOB |

Energies

Energy Value Units
SCF Done: -960.288402301 Eh
Zero-point correction 0.186119 Eh
Thermal correction to Energy 0.199155 Eh
Thermal correction to Enthalpy 0.200099 Eh
Thermal correction to Gibbs Free Energy 0.144618 Eh
Sum of electronic and zero-point Energies -960.102283 Eh
Sum of electronic and thermal Energies -960.089247 Eh
Sum of electronic and thermal Enthalpies -960.088303 Eh
Sum of electronic and thermal Free Energies -960.143785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 -2.3790 0.0017 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9202 -77.5937 -86.7953 13.1599 -0.0032 0.0075

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