GENERAL INFO

Title: 000066738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 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: -1052.44343741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4517 -1.8288 0.4519 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2670 -82.3041 -95.1073 -8.6708 1.1766 0.5518

JOB |

Energies

Energy Value Units
SCF Done: -1052.44340989 Eh
Zero-point correction 0.188357 Eh
Thermal correction to Energy 0.201441 Eh
Thermal correction to Enthalpy 0.202385 Eh
Thermal correction to Gibbs Free Energy 0.147016 Eh
Sum of electronic and zero-point Energies -1052.255053 Eh
Sum of electronic and thermal Energies -1052.241969 Eh
Sum of electronic and thermal Enthalpies -1052.241025 Eh
Sum of electronic and thermal Free Energies -1052.296394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5100 1.5713 0.8898 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6230 -81.8564 -94.8685 -6.7082 -2.7804 2.3267

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