GENERAL INFO

Title: 000013569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -692.709743415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7664 1.5427 0.1521 1.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0567 -40.9403 -44.1332 -6.1439 4.4928 -0.9006

JOB |

Energies

Energy Value Units
SCF Done: -692.709755205 Eh
Zero-point correction 0.125895 Eh
Thermal correction to Energy 0.133667 Eh
Thermal correction to Enthalpy 0.134611 Eh
Thermal correction to Gibbs Free Energy 0.092735 Eh
Sum of electronic and zero-point Energies -692.583860 Eh
Sum of electronic and thermal Energies -692.576088 Eh
Sum of electronic and thermal Enthalpies -692.575144 Eh
Sum of electronic and thermal Free Energies -692.617020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6435 1.5675 -0.3456 1.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6981 -39.3256 -44.2096 4.6133 3.4275 0.8878

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