GENERAL INFO

Title: 000075507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 N 2 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: -951.935475262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0363 2.7730 -0.0001 3.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0669 -67.2702 -77.4215 4.3107 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -951.935461960 Eh
Zero-point correction 0.115704 Eh
Thermal correction to Energy 0.124833 Eh
Thermal correction to Enthalpy 0.125777 Eh
Thermal correction to Gibbs Free Energy 0.080748 Eh
Sum of electronic and zero-point Energies -951.819757 Eh
Sum of electronic and thermal Energies -951.810629 Eh
Sum of electronic and thermal Enthalpies -951.809685 Eh
Sum of electronic and thermal Free Energies -951.854714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8771 2.8828 0.0001 3.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9736 -66.7854 -77.4215 -1.5965 -0.0005 0.0002

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