GENERAL INFO

Title: 000039299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1206.10635054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 -0.5492 0.9420 1.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5894 -106.4691 -111.4139 -5.7411 2.5052 -1.5833

JOB |

Energies

Energy Value Units
SCF Done: -1206.10635965 Eh
Zero-point correction 0.245957 Eh
Thermal correction to Energy 0.263794 Eh
Thermal correction to Enthalpy 0.264738 Eh
Thermal correction to Gibbs Free Energy 0.197462 Eh
Sum of electronic and zero-point Energies -1205.860403 Eh
Sum of electronic and thermal Energies -1205.842566 Eh
Sum of electronic and thermal Enthalpies -1205.841621 Eh
Sum of electronic and thermal Free Energies -1205.908897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6993 0.7276 0.7948 1.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3950 -105.6355 -111.8233 -5.6668 -0.9107 0.5380

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