GENERAL INFO

Title: 000102739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1036.19778977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6045 -0.3034 -2.9593 5.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1622 -93.9254 -98.1930 15.3533 20.2185 1.4533

JOB |

Energies

Energy Value Units
SCF Done: -1036.19779170 Eh
Zero-point correction 0.190498 Eh
Thermal correction to Energy 0.208209 Eh
Thermal correction to Enthalpy 0.209153 Eh
Thermal correction to Gibbs Free Energy 0.139661 Eh
Sum of electronic and zero-point Energies -1036.007294 Eh
Sum of electronic and thermal Energies -1035.989583 Eh
Sum of electronic and thermal Enthalpies -1035.988639 Eh
Sum of electronic and thermal Free Energies -1036.058131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6773 0.6051 -2.7935 5.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2122 -95.5821 -94.9373 7.5619 22.3501 2.3409

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