GENERAL INFO

Title: 000029208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22556
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: -1242.96704568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0902 -3.0773 -0.4316 4.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5936 -111.5058 -120.4494 -4.1497 -0.7446 5.8017

JOB |

Energies

Energy Value Units
SCF Done: -1242.96705055 Eh
Zero-point correction 0.233075 Eh
Thermal correction to Energy 0.248803 Eh
Thermal correction to Enthalpy 0.249748 Eh
Thermal correction to Gibbs Free Energy 0.189402 Eh
Sum of electronic and zero-point Energies -1242.733976 Eh
Sum of electronic and thermal Energies -1242.718247 Eh
Sum of electronic and thermal Enthalpies -1242.717303 Eh
Sum of electronic and thermal Free Energies -1242.777648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1557 3.0303 0.2540 4.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2054 -111.1071 -120.7974 2.7886 0.5035 5.6033

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