GENERAL INFO

Title: 000150696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1204.90965339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9247 3.2064 1.4745 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9908 -115.5995 -110.6874 -8.4148 -12.4641 -1.6412

JOB |

Energies

Energy Value Units
SCF Done: -1204.90963558 Eh
Zero-point correction 0.225342 Eh
Thermal correction to Energy 0.241749 Eh
Thermal correction to Enthalpy 0.242693 Eh
Thermal correction to Gibbs Free Energy 0.178405 Eh
Sum of electronic and zero-point Energies -1204.684294 Eh
Sum of electronic and thermal Energies -1204.667887 Eh
Sum of electronic and thermal Enthalpies -1204.666942 Eh
Sum of electronic and thermal Free Energies -1204.731230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0219 2.8191 -1.9326 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8311 -114.5347 -111.4045 7.5535 -14.0149 2.5281

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