GENERAL INFO

Title: 000230771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClO
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: -957.911324747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9340 1.4840 -0.0793 3.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6916 -70.8424 -85.3275 5.1762 0.4498 0.0955

JOB |

Energies

Energy Value Units
SCF Done: -957.911355593 Eh
Zero-point correction 0.144346 Eh
Thermal correction to Energy 0.154671 Eh
Thermal correction to Enthalpy 0.155615 Eh
Thermal correction to Gibbs Free Energy 0.107849 Eh
Sum of electronic and zero-point Energies -957.767009 Eh
Sum of electronic and thermal Energies -957.756684 Eh
Sum of electronic and thermal Enthalpies -957.755740 Eh
Sum of electronic and thermal Free Energies -957.803507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0278 2.5895 -0.0006 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8671 -69.9397 -85.3118 -5.4743 0.0095 -0.0017

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