GENERAL INFO

Title: 000269544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO2
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: -956.915175667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5727 0.1365 1.1961 2.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8866 -76.1048 -77.3166 7.3922 6.6787 1.7990

JOB |

Energies

Energy Value Units
SCF Done: -956.915210332 Eh
Zero-point correction 0.134236 Eh
Thermal correction to Energy 0.145324 Eh
Thermal correction to Enthalpy 0.146268 Eh
Thermal correction to Gibbs Free Energy 0.096509 Eh
Sum of electronic and zero-point Energies -956.780975 Eh
Sum of electronic and thermal Energies -956.769887 Eh
Sum of electronic and thermal Enthalpies -956.768943 Eh
Sum of electronic and thermal Free Energies -956.818701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5947 0.0559 1.1546 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0947 -72.5023 -78.5666 3.6909 -4.8534 -1.7868

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