GENERAL INFO

Title: 000086654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 O 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: -1145.74931875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 3.1733 1.7720 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3125 -95.0355 -101.7562 13.6668 1.9390 3.5900

JOB |

Energies

Energy Value Units
SCF Done: -1145.74936283 Eh
Zero-point correction 0.209724 Eh
Thermal correction to Energy 0.224684 Eh
Thermal correction to Enthalpy 0.225628 Eh
Thermal correction to Gibbs Free Energy 0.166560 Eh
Sum of electronic and zero-point Energies -1145.539639 Eh
Sum of electronic and thermal Energies -1145.524679 Eh
Sum of electronic and thermal Enthalpies -1145.523735 Eh
Sum of electronic and thermal Free Energies -1145.582803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9377 3.5596 0.3510 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0177 -89.8941 -105.4061 -11.4634 -4.0926 -1.6218

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