GENERAL INFO

Title: 000068409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43536
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: -692.715808511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0915 -2.2435 1.6019 3.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7567 -41.8901 -44.5937 0.2804 -0.5740 2.9045

JOB |

Energies

Energy Value Units
SCF Done: -692.715803866 Eh
Zero-point correction 0.123682 Eh
Thermal correction to Energy 0.131721 Eh
Thermal correction to Enthalpy 0.132666 Eh
Thermal correction to Gibbs Free Energy 0.091535 Eh
Sum of electronic and zero-point Energies -692.592122 Eh
Sum of electronic and thermal Energies -692.584082 Eh
Sum of electronic and thermal Enthalpies -692.583138 Eh
Sum of electronic and thermal Free Energies -692.624269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1641 -2.2512 -1.4904 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3125 -42.1312 -44.4509 -1.1062 -1.0742 -3.0324

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