GENERAL INFO

Title: 000289788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO
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: -1015.56780786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 -1.8225 0.0093 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0615 -84.6642 -90.9628 -4.3215 8.2443 1.7333

JOB |

Energies

Energy Value Units
SCF Done: -1015.56775514 Eh
Zero-point correction 0.201055 Eh
Thermal correction to Energy 0.215536 Eh
Thermal correction to Enthalpy 0.216480 Eh
Thermal correction to Gibbs Free Energy 0.157445 Eh
Sum of electronic and zero-point Energies -1015.366701 Eh
Sum of electronic and thermal Energies -1015.352219 Eh
Sum of electronic and thermal Enthalpies -1015.351275 Eh
Sum of electronic and thermal Free Energies -1015.410310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6195 1.7313 -0.1148 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2231 -85.6552 -88.3608 6.6088 -5.3676 1.5530

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