GENERAL INFO

Title: 000251651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O
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: -953.112908160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4588 2.4922 0.0003 2.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1249 -74.5295 -75.7057 4.0074 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -953.112921997 Eh
Zero-point correction 0.137767 Eh
Thermal correction to Energy 0.148051 Eh
Thermal correction to Enthalpy 0.148995 Eh
Thermal correction to Gibbs Free Energy 0.101799 Eh
Sum of electronic and zero-point Energies -952.975155 Eh
Sum of electronic and thermal Energies -952.964871 Eh
Sum of electronic and thermal Enthalpies -952.963927 Eh
Sum of electronic and thermal Free Energies -953.011123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2364 2.5227 0.0003 2.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5701 -76.1112 -75.7060 5.2733 0.0006 0.0007

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