GENERAL INFO

Title: 000277050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO3
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: -1261.64129898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0302 2.1510 0.5742 5.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7172 -112.4647 -117.1898 -0.4831 1.3318 0.1485

JOB |

Energies

Energy Value Units
SCF Done: -1261.64141568 Eh
Zero-point correction 0.197894 Eh
Thermal correction to Energy 0.213701 Eh
Thermal correction to Enthalpy 0.214645 Eh
Thermal correction to Gibbs Free Energy 0.153390 Eh
Sum of electronic and zero-point Energies -1261.443522 Eh
Sum of electronic and thermal Energies -1261.427715 Eh
Sum of electronic and thermal Enthalpies -1261.426771 Eh
Sum of electronic and thermal Free Energies -1261.488025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1726 -1.8711 0.0118 5.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8163 -113.1062 -117.3706 -1.0256 -0.0418 -0.0924

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