GENERAL INFO

Title: 000088851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 3 O 2
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: -1273.80087474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 -6.3378 -1.6669 6.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5929 -123.8744 -112.1960 5.2128 2.0111 -0.2756

JOB |

Energies

Energy Value Units
SCF Done: -1273.80092297 Eh
Zero-point correction 0.185910 Eh
Thermal correction to Energy 0.200867 Eh
Thermal correction to Enthalpy 0.201811 Eh
Thermal correction to Gibbs Free Energy 0.142820 Eh
Sum of electronic and zero-point Energies -1273.615013 Eh
Sum of electronic and thermal Energies -1273.600056 Eh
Sum of electronic and thermal Enthalpies -1273.599112 Eh
Sum of electronic and thermal Free Energies -1273.658103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -6.4611 -1.0775 6.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0045 -122.3979 -114.0884 -8.2404 -0.7121 -4.5826

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