GENERAL INFO

Title: 000079528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 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: -1130.73630890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3350 -3.2305 -0.6424 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5505 -101.7176 -117.6361 -8.9921 -6.5300 -3.6215

JOB |

Energies

Energy Value Units
SCF Done: -1130.73629624 Eh
Zero-point correction 0.231368 Eh
Thermal correction to Energy 0.245646 Eh
Thermal correction to Enthalpy 0.246590 Eh
Thermal correction to Gibbs Free Energy 0.188724 Eh
Sum of electronic and zero-point Energies -1130.504929 Eh
Sum of electronic and thermal Energies -1130.490650 Eh
Sum of electronic and thermal Enthalpies -1130.489706 Eh
Sum of electronic and thermal Free Energies -1130.547572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6073 -3.2180 0.4858 3.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7244 -99.2178 -117.2637 8.2017 -6.2260 3.7082

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