GENERAL INFO

Title: 000283527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178426
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: -953.142634376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3300 -1.0803 0.4348 1.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3798 -59.9104 -79.3320 6.9887 -1.2149 -0.2542

JOB |

Energies

Energy Value Units
SCF Done: -953.142618025 Eh
Zero-point correction 0.139156 Eh
Thermal correction to Energy 0.149108 Eh
Thermal correction to Enthalpy 0.150053 Eh
Thermal correction to Gibbs Free Energy 0.103282 Eh
Sum of electronic and zero-point Energies -953.003462 Eh
Sum of electronic and thermal Energies -952.993510 Eh
Sum of electronic and thermal Enthalpies -952.992565 Eh
Sum of electronic and thermal Free Energies -953.039336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 -1.0683 0.4319 1.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1224 -59.5771 -79.3413 5.8205 -1.3705 -0.2004

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