GENERAL INFO

Title: 000069993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 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: -844.929715532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9816 -1.2754 1.9195 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5521 -59.8459 -69.5335 -7.3126 -7.9990 -0.7266

JOB |

Energies

Energy Value Units
SCF Done: -844.929698475 Eh
Zero-point correction 0.148884 Eh
Thermal correction to Energy 0.158639 Eh
Thermal correction to Enthalpy 0.159583 Eh
Thermal correction to Gibbs Free Energy 0.112565 Eh
Sum of electronic and zero-point Energies -844.780814 Eh
Sum of electronic and thermal Energies -844.771060 Eh
Sum of electronic and thermal Enthalpies -844.770116 Eh
Sum of electronic and thermal Free Energies -844.817134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0876 -1.2192 1.7839 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0479 -60.0394 -68.2202 -7.8623 -6.8591 -0.5646

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