GENERAL INFO

Title: 000285778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.55698742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1205 4.3056 -0.3446 4.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5311 -114.3839 -106.0494 -2.1259 -7.5631 -0.4282

JOB |

Energies

Energy Value Units
SCF Done: -1166.55692749 Eh
Zero-point correction 0.205494 Eh
Thermal correction to Energy 0.219888 Eh
Thermal correction to Enthalpy 0.220832 Eh
Thermal correction to Gibbs Free Energy 0.162333 Eh
Sum of electronic and zero-point Energies -1166.351433 Eh
Sum of electronic and thermal Energies -1166.337039 Eh
Sum of electronic and thermal Enthalpies -1166.336095 Eh
Sum of electronic and thermal Free Energies -1166.394595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7265 4.2579 0.1029 4.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6405 -112.8167 -108.9095 0.8228 -5.7232 -2.7016

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