GENERAL INFO

Title: 000029355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22454
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: -844.934973273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1360 -2.9428 -0.0434 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2364 -58.6506 -69.4129 8.9562 -1.1898 -1.2993

JOB |

Energies

Energy Value Units
SCF Done: -844.934989102 Eh
Zero-point correction 0.147816 Eh
Thermal correction to Energy 0.157828 Eh
Thermal correction to Enthalpy 0.158773 Eh
Thermal correction to Gibbs Free Energy 0.111408 Eh
Sum of electronic and zero-point Energies -844.787173 Eh
Sum of electronic and thermal Energies -844.777161 Eh
Sum of electronic and thermal Enthalpies -844.776217 Eh
Sum of electronic and thermal Free Energies -844.823581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5114 2.6303 -0.0281 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3546 -55.3683 -69.3999 6.6667 1.1118 1.4228

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