GENERAL INFO

Title: 000112034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -786.065809481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2779 -2.2587 -2.5585 4.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5455 -61.0396 -55.5922 -3.0761 2.9558 0.8941

JOB |

Energies

Energy Value Units
SCF Done: -786.065802960 Eh
Zero-point correction 0.146596 Eh
Thermal correction to Energy 0.156712 Eh
Thermal correction to Enthalpy 0.157656 Eh
Thermal correction to Gibbs Free Energy 0.110876 Eh
Sum of electronic and zero-point Energies -785.919207 Eh
Sum of electronic and thermal Energies -785.909091 Eh
Sum of electronic and thermal Enthalpies -785.908147 Eh
Sum of electronic and thermal Free Energies -785.954927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0747 -2.0767 2.8672 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3210 -60.5529 -55.2336 5.2381 1.8124 1.3023

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