GENERAL INFO

Title: 000254994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2NO
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: -1627.22239811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4091 1.0134 -2.6216 3.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5289 -119.4641 -130.3531 4.8221 -12.1031 1.9425

JOB |

Energies

Energy Value Units
SCF Done: -1627.22239947 Eh
Zero-point correction 0.218475 Eh
Thermal correction to Energy 0.235327 Eh
Thermal correction to Enthalpy 0.236271 Eh
Thermal correction to Gibbs Free Energy 0.172734 Eh
Sum of electronic and zero-point Energies -1627.003924 Eh
Sum of electronic and thermal Energies -1626.987072 Eh
Sum of electronic and thermal Enthalpies -1626.986128 Eh
Sum of electronic and thermal Free Energies -1627.049665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3231 1.1733 -2.5998 3.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8497 -119.7287 -131.3137 5.1319 -9.9384 2.8893

Report data Creative Commons License
This HTML file Creative Commons License