GENERAL INFO

Title: 000226900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.408537252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 0.9582 -1.7665 2.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2729 -87.4429 -84.7950 -5.2289 -7.7434 -1.8243

JOB |

Energies

Energy Value Units
SCF Done: -997.408500869 Eh
Zero-point correction 0.186022 Eh
Thermal correction to Energy 0.199279 Eh
Thermal correction to Enthalpy 0.200223 Eh
Thermal correction to Gibbs Free Energy 0.141786 Eh
Sum of electronic and zero-point Energies -997.222479 Eh
Sum of electronic and thermal Energies -997.209222 Eh
Sum of electronic and thermal Enthalpies -997.208278 Eh
Sum of electronic and thermal Free Energies -997.266714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 0.9594 1.7772 2.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2073 -86.7435 -83.9827 7.6247 -7.3106 0.5090

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