GENERAL INFO

Title: 000064983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 3 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: -1199.87715313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8224 -4.4547 -1.6333 4.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9690 -131.7052 -107.0470 5.7561 0.7620 8.0846

JOB |

Energies

Energy Value Units
SCF Done: -1199.87713833 Eh
Zero-point correction 0.206052 Eh
Thermal correction to Energy 0.220616 Eh
Thermal correction to Enthalpy 0.221560 Eh
Thermal correction to Gibbs Free Energy 0.163776 Eh
Sum of electronic and zero-point Energies -1199.671086 Eh
Sum of electronic and thermal Energies -1199.656522 Eh
Sum of electronic and thermal Enthalpies -1199.655578 Eh
Sum of electronic and thermal Free Energies -1199.713362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4969 -0.0146 -1.7223 4.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7263 -102.9747 -106.6062 -10.8464 -7.3422 -0.4894

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