GENERAL INFO

Title: 000289770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO
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: -997.178395007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 -2.4024 0.0019 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0709 -80.5386 -91.4954 -14.2971 0.0073 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -997.178376750 Eh
Zero-point correction 0.171578 Eh
Thermal correction to Energy 0.183504 Eh
Thermal correction to Enthalpy 0.184449 Eh
Thermal correction to Gibbs Free Energy 0.132725 Eh
Sum of electronic and zero-point Energies -997.006799 Eh
Sum of electronic and thermal Energies -996.994872 Eh
Sum of electronic and thermal Enthalpies -996.993928 Eh
Sum of electronic and thermal Free Energies -997.045652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 -2.4029 0.0019 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4672 -80.3189 -91.4951 -14.9150 0.0080 0.0053

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