GENERAL INFO

Title: 000215992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.75900114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4086 0.2647 1.5628 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7559 -96.0560 -82.0065 -5.3718 -0.0916 0.9784

JOB |

Energies

Energy Value Units
SCF Done: -1016.75897809 Eh
Zero-point correction 0.228143 Eh
Thermal correction to Energy 0.241272 Eh
Thermal correction to Enthalpy 0.242216 Eh
Thermal correction to Gibbs Free Energy 0.187720 Eh
Sum of electronic and zero-point Energies -1016.530835 Eh
Sum of electronic and thermal Energies -1016.517707 Eh
Sum of electronic and thermal Enthalpies -1016.516762 Eh
Sum of electronic and thermal Free Energies -1016.571258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 0.9674 1.1384 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5596 -89.2847 -88.8420 -3.0107 4.8232 7.2510

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