GENERAL INFO

Title: 000150317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 3
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: -1086.68884757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7554 -3.9517 0.0002 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1567 -102.9204 -102.5853 -4.5522 -0.0029 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1086.68880607 Eh
Zero-point correction 0.194296 Eh
Thermal correction to Energy 0.207691 Eh
Thermal correction to Enthalpy 0.208636 Eh
Thermal correction to Gibbs Free Energy 0.154086 Eh
Sum of electronic and zero-point Energies -1086.494510 Eh
Sum of electronic and thermal Energies -1086.481115 Eh
Sum of electronic and thermal Enthalpies -1086.480171 Eh
Sum of electronic and thermal Free Energies -1086.534721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4727 3.5479 -0.0002 4.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3333 -99.7382 -102.5843 7.2670 0.0034 0.0014

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