GENERAL INFO

Title: 000045895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 1 O 1
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: -1173.76033465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7621 -1.5279 0.5536 3.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4377 -116.8696 -116.1382 8.9734 2.0946 2.1082

JOB |

Energies

Energy Value Units
SCF Done: -1173.76024816 Eh
Zero-point correction 0.337770 Eh
Thermal correction to Energy 0.357183 Eh
Thermal correction to Enthalpy 0.358127 Eh
Thermal correction to Gibbs Free Energy 0.289599 Eh
Sum of electronic and zero-point Energies -1173.422478 Eh
Sum of electronic and thermal Energies -1173.403065 Eh
Sum of electronic and thermal Enthalpies -1173.402121 Eh
Sum of electronic and thermal Free Energies -1173.470649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9027 -1.3452 0.1954 3.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8328 -115.6584 -116.1258 9.7646 1.5501 1.5998

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