GENERAL INFO

Title: 000249677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12ClNO2
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: -1433.24886491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6711 4.9910 -1.9677 5.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0017 -149.9831 -148.4184 18.0280 1.2987 -0.6205

JOB |

Energies

Energy Value Units
SCF Done: -1433.24882491 Eh
Zero-point correction 0.261167 Eh
Thermal correction to Energy 0.280000 Eh
Thermal correction to Enthalpy 0.280945 Eh
Thermal correction to Gibbs Free Energy 0.211863 Eh
Sum of electronic and zero-point Energies -1432.987658 Eh
Sum of electronic and thermal Energies -1432.968825 Eh
Sum of electronic and thermal Enthalpies -1432.967880 Eh
Sum of electronic and thermal Free Energies -1433.036962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3683 -5.3410 1.0840 5.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0954 -148.1897 -149.9618 12.9516 -10.6666 2.0966

Report data Creative Commons License
This HTML file Creative Commons License