GENERAL INFO

Title: 000090067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 N 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: -746.747801343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 -0.0001 -0.1489 1.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1465 -41.8089 -50.3644 -0.0008 -3.4229 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -746.747788123 Eh
Zero-point correction 0.121401 Eh
Thermal correction to Energy 0.128153 Eh
Thermal correction to Enthalpy 0.129097 Eh
Thermal correction to Gibbs Free Energy 0.090321 Eh
Sum of electronic and zero-point Energies -746.626387 Eh
Sum of electronic and thermal Energies -746.619635 Eh
Sum of electronic and thermal Enthalpies -746.618691 Eh
Sum of electronic and thermal Free Energies -746.657467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2754 0.0000 -0.1774 1.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0546 -41.8090 -50.5216 0.0000 3.5524 0.0000

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