GENERAL INFO

Title: 000095357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 O 2
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: -767.857487192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5614 -1.4937 0.9956 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0764 -50.7054 -47.3234 -0.6547 -1.3979 -3.6452

JOB |

Energies

Energy Value Units
SCF Done: -767.857469144 Eh
Zero-point correction 0.129006 Eh
Thermal correction to Energy 0.137585 Eh
Thermal correction to Enthalpy 0.138529 Eh
Thermal correction to Gibbs Free Energy 0.095942 Eh
Sum of electronic and zero-point Energies -767.728463 Eh
Sum of electronic and thermal Energies -767.719884 Eh
Sum of electronic and thermal Enthalpies -767.718940 Eh
Sum of electronic and thermal Free Energies -767.761527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2642 1.8592 -0.7784 2.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5609 -49.5293 -48.4680 2.5002 0.3551 -4.2547

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