GENERAL INFO

Title: 000231950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO2
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: -1242.96639653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9136 6.5207 -0.1956 7.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6324 -113.1515 -121.0690 11.4090 -0.0482 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1242.96640195 Eh
Zero-point correction 0.232823 Eh
Thermal correction to Energy 0.248359 Eh
Thermal correction to Enthalpy 0.249303 Eh
Thermal correction to Gibbs Free Energy 0.190171 Eh
Sum of electronic and zero-point Energies -1242.733579 Eh
Sum of electronic and thermal Energies -1242.718043 Eh
Sum of electronic and thermal Enthalpies -1242.717099 Eh
Sum of electronic and thermal Free Energies -1242.776231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7124 -6.6098 0.0016 7.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7470 -113.6102 -121.0643 13.3722 0.0303 -0.0164

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