GENERAL INFO

Title: 000002581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 2
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: -1243.00433981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4252 1.4445 0.3754 2.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6724 -106.3922 -117.4538 13.3431 2.9982 -0.5615

JOB |

Energies

Energy Value Units
SCF Done: -1243.00433401 Eh
Zero-point correction 0.233171 Eh
Thermal correction to Energy 0.249492 Eh
Thermal correction to Enthalpy 0.250436 Eh
Thermal correction to Gibbs Free Energy 0.187805 Eh
Sum of electronic and zero-point Energies -1242.771163 Eh
Sum of electronic and thermal Energies -1242.754842 Eh
Sum of electronic and thermal Enthalpies -1242.753898 Eh
Sum of electronic and thermal Free Energies -1242.816529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5178 1.3072 0.2504 2.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2941 -104.7738 -117.2728 11.8794 2.2057 -0.6134

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