GENERAL INFO

Title: 000250619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155843
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: -1167.80682780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5092 1.3515 1.0134 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2020 -115.7480 -114.3376 13.9351 0.3092 0.7223

JOB |

Energies

Energy Value Units
SCF Done: -1167.80684831 Eh
Zero-point correction 0.227903 Eh
Thermal correction to Energy 0.242721 Eh
Thermal correction to Enthalpy 0.243665 Eh
Thermal correction to Gibbs Free Energy 0.185966 Eh
Sum of electronic and zero-point Energies -1167.578945 Eh
Sum of electronic and thermal Energies -1167.564127 Eh
Sum of electronic and thermal Enthalpies -1167.563183 Eh
Sum of electronic and thermal Free Energies -1167.620882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6344 -1.4481 0.6015 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3283 -113.7271 -114.8510 16.3647 2.2831 -1.1928

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