GENERAL INFO

Title: 000255600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O
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: -1184.96916234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4074 0.7764 0.0014 3.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2133 -107.8686 -106.1364 9.0621 0.0012 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1184.96914017 Eh
Zero-point correction 0.235083 Eh
Thermal correction to Energy 0.251261 Eh
Thermal correction to Enthalpy 0.252206 Eh
Thermal correction to Gibbs Free Energy 0.188188 Eh
Sum of electronic and zero-point Energies -1184.734058 Eh
Sum of electronic and thermal Energies -1184.717879 Eh
Sum of electronic and thermal Enthalpies -1184.716935 Eh
Sum of electronic and thermal Free Energies -1184.780953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3730 0.9145 0.0008 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8434 -107.1650 -106.1365 9.5692 -0.0025 -0.0024

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