GENERAL INFO

Title: 000123133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91553
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: -782.410670002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6294 -3.1829 -0.0004 3.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9579 -47.7124 -55.0087 4.8925 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -782.410711068 Eh
Zero-point correction 0.080967 Eh
Thermal correction to Energy 0.087422 Eh
Thermal correction to Enthalpy 0.088366 Eh
Thermal correction to Gibbs Free Energy 0.049744 Eh
Sum of electronic and zero-point Energies -782.329744 Eh
Sum of electronic and thermal Energies -782.323289 Eh
Sum of electronic and thermal Enthalpies -782.322345 Eh
Sum of electronic and thermal Free Energies -782.360967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1011 3.4020 0.0004 3.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9584 -48.9222 -55.0095 -7.7894 -0.0007 0.0001

Report data Creative Commons License
This HTML file Creative Commons License