GENERAL INFO

Title: 000279010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.83244811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5717 2.7036 0.0366 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8960 -129.3453 -124.0833 -1.0203 -2.4513 -4.1488

JOB |

Energies

Energy Value Units
SCF Done: -1279.83245705 Eh
Zero-point correction 0.216921 Eh
Thermal correction to Energy 0.232825 Eh
Thermal correction to Enthalpy 0.233769 Eh
Thermal correction to Gibbs Free Energy 0.171882 Eh
Sum of electronic and zero-point Energies -1279.615536 Eh
Sum of electronic and thermal Energies -1279.599632 Eh
Sum of electronic and thermal Enthalpies -1279.598688 Eh
Sum of electronic and thermal Free Energies -1279.660575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6141 -2.6553 0.3529 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3241 -128.0309 -125.2450 -1.6974 2.4646 4.7207

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