GENERAL INFO

Title: 000190301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -809.272288174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0212 1.2345 2.8567 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7081 -65.6655 -62.3522 -3.9668 -0.2309 -2.0474

JOB |

Energies

Energy Value Units
SCF Done: -809.272264829 Eh
Zero-point correction 0.189098 Eh
Thermal correction to Energy 0.198750 Eh
Thermal correction to Enthalpy 0.199694 Eh
Thermal correction to Gibbs Free Energy 0.154211 Eh
Sum of electronic and zero-point Energies -809.083166 Eh
Sum of electronic and thermal Energies -809.073515 Eh
Sum of electronic and thermal Enthalpies -809.072570 Eh
Sum of electronic and thermal Free Energies -809.118054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 -1.7692 2.6630 3.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0388 -64.1988 -61.4996 -4.7550 -0.2862 0.6983

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