GENERAL INFO

Title: 000259289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO
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: -1167.81636345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3223 2.1147 3.1281 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7414 -106.9578 -110.3259 -1.1538 -2.0118 -4.1804

JOB |

Energies

Energy Value Units
SCF Done: -1167.81634699 Eh
Zero-point correction 0.227873 Eh
Thermal correction to Energy 0.243757 Eh
Thermal correction to Enthalpy 0.244701 Eh
Thermal correction to Gibbs Free Energy 0.182496 Eh
Sum of electronic and zero-point Energies -1167.588474 Eh
Sum of electronic and thermal Energies -1167.572590 Eh
Sum of electronic and thermal Enthalpies -1167.571646 Eh
Sum of electronic and thermal Free Energies -1167.633851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4544 -1.5929 3.2899 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8772 -105.4878 -111.7004 1.5494 -4.1683 3.1905

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