GENERAL INFO

Title: 000155627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1089.30824875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8176 2.5334 0.0001 3.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7967 -92.8087 -103.7526 -8.4292 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1089.30824045 Eh
Zero-point correction 0.172743 Eh
Thermal correction to Energy 0.184820 Eh
Thermal correction to Enthalpy 0.185765 Eh
Thermal correction to Gibbs Free Energy 0.133082 Eh
Sum of electronic and zero-point Energies -1089.135498 Eh
Sum of electronic and thermal Energies -1089.123420 Eh
Sum of electronic and thermal Enthalpies -1089.122476 Eh
Sum of electronic and thermal Free Energies -1089.175159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0234 2.3724 0.0001 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7027 -90.8065 -103.7536 -7.9201 -0.0003 0.0003

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