GENERAL INFO

Title: 000096477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -962.689174862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 -2.5741 -1.2653 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5899 -79.4235 -88.6550 -10.5818 -8.0818 -2.3959

JOB |

Energies

Energy Value Units
SCF Done: -962.689155237 Eh
Zero-point correction 0.232698 Eh
Thermal correction to Energy 0.246581 Eh
Thermal correction to Enthalpy 0.247525 Eh
Thermal correction to Gibbs Free Energy 0.189522 Eh
Sum of electronic and zero-point Energies -962.456457 Eh
Sum of electronic and thermal Energies -962.442574 Eh
Sum of electronic and thermal Enthalpies -962.441630 Eh
Sum of electronic and thermal Free Energies -962.499633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2665 -2.3694 1.6111 2.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9541 -79.5566 -87.6206 8.3375 -8.3494 0.5280

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