GENERAL INFO

Title: 000070724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46851
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: -782.411298830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3055 0.0000 0.0000 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5883 -42.9356 -54.9494 0.0001 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -782.411298831 Eh
Zero-point correction 0.081019 Eh
Thermal correction to Energy 0.087506 Eh
Thermal correction to Enthalpy 0.088450 Eh
Thermal correction to Gibbs Free Energy 0.049761 Eh
Sum of electronic and zero-point Energies -782.330279 Eh
Sum of electronic and thermal Energies -782.323793 Eh
Sum of electronic and thermal Enthalpies -782.322848 Eh
Sum of electronic and thermal Free Energies -782.361537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3055 0.0000 0.0000 2.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5122 -42.9356 -54.9494 0.0000 -0.0001 -0.0001

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