GENERAL INFO

Title: 000223471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO2
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: -1111.55509094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6812 2.5243 0.3142 4.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6267 -88.2634 -99.1771 13.7185 -9.3815 -10.7223

JOB |

Energies

Energy Value Units
SCF Done: -1111.55515522 Eh
Zero-point correction 0.203306 Eh
Thermal correction to Energy 0.217665 Eh
Thermal correction to Enthalpy 0.218610 Eh
Thermal correction to Gibbs Free Energy 0.159779 Eh
Sum of electronic and zero-point Energies -1111.351849 Eh
Sum of electronic and thermal Energies -1111.337490 Eh
Sum of electronic and thermal Enthalpies -1111.336546 Eh
Sum of electronic and thermal Free Energies -1111.395377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8412 2.2889 -0.1648 4.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9968 -93.1288 -95.2782 13.6511 -11.2773 -11.1787

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