GENERAL INFO

Title: 000295959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O
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: -1106.54539309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3656 -1.2178 -1.1260 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5324 -97.9550 -103.3710 -9.2805 3.8995 0.8158

JOB |

Energies

Energy Value Units
SCF Done: -1106.54539312 Eh
Zero-point correction 0.183174 Eh
Thermal correction to Energy 0.196496 Eh
Thermal correction to Enthalpy 0.197440 Eh
Thermal correction to Gibbs Free Energy 0.141148 Eh
Sum of electronic and zero-point Energies -1106.362219 Eh
Sum of electronic and thermal Energies -1106.348897 Eh
Sum of electronic and thermal Enthalpies -1106.347953 Eh
Sum of electronic and thermal Free Energies -1106.404245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3779 -1.2068 -1.1118 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2259 -97.9178 -103.4525 -8.7006 4.3444 0.9057

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