GENERAL INFO

Title: 000202750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121118
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: -1242.96999165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4311 -1.4957 -3.1573 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2334 -131.6915 -115.3982 -8.6585 3.8312 -8.1593

JOB |

Energies

Energy Value Units
SCF Done: -1242.96987417 Eh
Zero-point correction 0.233309 Eh
Thermal correction to Energy 0.249176 Eh
Thermal correction to Enthalpy 0.250120 Eh
Thermal correction to Gibbs Free Energy 0.188503 Eh
Sum of electronic and zero-point Energies -1242.736565 Eh
Sum of electronic and thermal Energies -1242.720698 Eh
Sum of electronic and thermal Enthalpies -1242.719754 Eh
Sum of electronic and thermal Free Energies -1242.781371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1448 -1.3858 3.0275 3.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4809 -118.5046 -112.9893 16.2425 -0.4727 8.7916

Report data Creative Commons License
This HTML file Creative Commons License