GENERAL INFO

Title: 000216007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClN2O
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: -1259.96346399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1114 0.1455 -0.0095 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6131 -115.6461 -128.5511 3.4580 -0.1836 -0.7315

JOB |

Energies

Energy Value Units
SCF Done: -1259.96344661 Eh
Zero-point correction 0.228464 Eh
Thermal correction to Energy 0.244705 Eh
Thermal correction to Enthalpy 0.245649 Eh
Thermal correction to Gibbs Free Energy 0.182104 Eh
Sum of electronic and zero-point Energies -1259.734982 Eh
Sum of electronic and thermal Energies -1259.718742 Eh
Sum of electronic and thermal Enthalpies -1259.717798 Eh
Sum of electronic and thermal Free Energies -1259.781343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1150 0.0729 -0.0015 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8108 -115.3424 -128.5923 -3.6316 -0.0485 0.0526

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