GENERAL INFO

Title: 000149190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 3
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: -1279.99240615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1350 3.9109 -0.7165 4.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4563 -122.0290 -120.0083 -6.9857 -5.7487 -1.0402

JOB |

Energies

Energy Value Units
SCF Done: -1279.99239694 Eh
Zero-point correction 0.227173 Eh
Thermal correction to Energy 0.244876 Eh
Thermal correction to Enthalpy 0.245820 Eh
Thermal correction to Gibbs Free Energy 0.178950 Eh
Sum of electronic and zero-point Energies -1279.765224 Eh
Sum of electronic and thermal Energies -1279.747521 Eh
Sum of electronic and thermal Enthalpies -1279.746577 Eh
Sum of electronic and thermal Free Energies -1279.813447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3563 -3.8418 0.2317 4.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4949 -120.4764 -120.0214 5.5268 7.0035 -1.5283

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