GENERAL INFO

Title: 000268516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClNO
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: -1135.70414327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 -2.3548 -1.1305 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5879 -120.8987 -103.9253 1.4813 2.0569 -2.3201

JOB |

Energies

Energy Value Units
SCF Done: -1135.70411865 Eh
Zero-point correction 0.331572 Eh
Thermal correction to Energy 0.350942 Eh
Thermal correction to Enthalpy 0.351887 Eh
Thermal correction to Gibbs Free Energy 0.281697 Eh
Sum of electronic and zero-point Energies -1135.372546 Eh
Sum of electronic and thermal Energies -1135.353176 Eh
Sum of electronic and thermal Enthalpies -1135.352232 Eh
Sum of electronic and thermal Free Energies -1135.422422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9356 -2.4448 -0.4517 3.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7438 -120.5431 -104.0536 1.0032 1.4660 0.4734

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