GENERAL INFO

Title: 000123504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 O 2
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: -1110.35855148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4714 4.1892 0.0013 4.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9178 -99.8246 -93.4590 7.8583 0.0071 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1110.35854785 Eh
Zero-point correction 0.180908 Eh
Thermal correction to Energy 0.193718 Eh
Thermal correction to Enthalpy 0.194662 Eh
Thermal correction to Gibbs Free Energy 0.140300 Eh
Sum of electronic and zero-point Energies -1110.177640 Eh
Sum of electronic and thermal Energies -1110.164830 Eh
Sum of electronic and thermal Enthalpies -1110.163886 Eh
Sum of electronic and thermal Free Energies -1110.218248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2451 -4.3146 -0.0019 4.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0392 -99.9998 -93.4582 8.9174 -0.0012 -0.0088

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