GENERAL INFO

Title: 000082703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1111.33345643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6905 2.0732 -0.1227 2.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5828 -111.9288 -109.7381 6.9265 -1.0010 0.1199

JOB |

Energies

Energy Value Units
SCF Done: -1111.33345190 Eh
Zero-point correction 0.190743 Eh
Thermal correction to Energy 0.203833 Eh
Thermal correction to Enthalpy 0.204778 Eh
Thermal correction to Gibbs Free Energy 0.150281 Eh
Sum of electronic and zero-point Energies -1111.142709 Eh
Sum of electronic and thermal Energies -1111.129619 Eh
Sum of electronic and thermal Enthalpies -1111.128674 Eh
Sum of electronic and thermal Free Energies -1111.183171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9759 -1.8068 -0.0142 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1296 -110.1172 -109.7404 11.3374 -0.0088 0.0435

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