GENERAL INFO

Title: 000011252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7365
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: -692.722077281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 0.1994 -2.0513 2.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7824 -49.7759 -41.9864 3.9730 0.7053 0.8149

JOB |

Energies

Energy Value Units
SCF Done: -692.722072957 Eh
Zero-point correction 0.124706 Eh
Thermal correction to Energy 0.132458 Eh
Thermal correction to Enthalpy 0.133403 Eh
Thermal correction to Gibbs Free Energy 0.092965 Eh
Sum of electronic and zero-point Energies -692.597367 Eh
Sum of electronic and thermal Energies -692.589615 Eh
Sum of electronic and thermal Enthalpies -692.588670 Eh
Sum of electronic and thermal Free Energies -692.629108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 0.6035 -1.9785 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7522 -45.5612 -43.5988 3.7759 2.2778 -3.7221

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