GENERAL INFO

Title: 000066098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1035.21781921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4800 1.8191 -0.4871 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7852 -97.6655 -94.5011 -8.3628 -10.1255 -2.1425

JOB |

Energies

Energy Value Units
SCF Done: -1035.21779550 Eh
Zero-point correction 0.178076 Eh
Thermal correction to Energy 0.190321 Eh
Thermal correction to Enthalpy 0.191265 Eh
Thermal correction to Gibbs Free Energy 0.138103 Eh
Sum of electronic and zero-point Energies -1035.039719 Eh
Sum of electronic and thermal Energies -1035.027475 Eh
Sum of electronic and thermal Enthalpies -1035.026531 Eh
Sum of electronic and thermal Free Energies -1035.079693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3322 -1.4447 1.2569 1.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9523 -97.5503 -94.0791 13.5640 4.5373 0.1653

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