GENERAL INFO

Title: 000217671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.10863332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5761 -1.7073 1.4222 2.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2376 -125.5944 -126.1943 -2.9922 -5.0788 -1.1584

JOB |

Energies

Energy Value Units
SCF Done: -1319.10862297 Eh
Zero-point correction 0.245011 Eh
Thermal correction to Energy 0.262032 Eh
Thermal correction to Enthalpy 0.262976 Eh
Thermal correction to Gibbs Free Energy 0.198950 Eh
Sum of electronic and zero-point Energies -1318.863612 Eh
Sum of electronic and thermal Energies -1318.846591 Eh
Sum of electronic and thermal Enthalpies -1318.845647 Eh
Sum of electronic and thermal Free Energies -1318.909673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6239 -2.1453 0.4252 2.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2267 -123.5967 -127.7882 0.0413 -4.2733 -0.6072

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