GENERAL INFO

Title: 000217668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.79078701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7929 6.0671 -0.0007 6.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3614 -118.6196 -119.1585 1.6106 -0.0024 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1241.79087577 Eh
Zero-point correction 0.210354 Eh
Thermal correction to Energy 0.226097 Eh
Thermal correction to Enthalpy 0.227041 Eh
Thermal correction to Gibbs Free Energy 0.165945 Eh
Sum of electronic and zero-point Energies -1241.580522 Eh
Sum of electronic and thermal Energies -1241.564779 Eh
Sum of electronic and thermal Enthalpies -1241.563835 Eh
Sum of electronic and thermal Free Energies -1241.624931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2446 -6.1133 0.0007 6.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3485 -116.3656 -119.1605 0.5505 0.0026 -0.0004

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