GENERAL INFO

Title: 000077889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -782.474147289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4735 1.3287 -0.0001 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3698 -40.7851 -54.9734 -0.8299 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -782.474145775 Eh
Zero-point correction 0.081914 Eh
Thermal correction to Energy 0.088530 Eh
Thermal correction to Enthalpy 0.089474 Eh
Thermal correction to Gibbs Free Energy 0.050506 Eh
Sum of electronic and zero-point Energies -782.392232 Eh
Sum of electronic and thermal Energies -782.385616 Eh
Sum of electronic and thermal Enthalpies -782.384672 Eh
Sum of electronic and thermal Free Energies -782.423640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4612 -1.3512 -0.0001 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4802 -40.8792 -54.9734 -1.7450 -0.0004 0.0005

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