GENERAL INFO

Title: 000016708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.11241453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6311 0.7989 -1.0293 13.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8631 -103.0641 -101.5067 17.2527 -3.5527 -1.5438

JOB |

Energies

Energy Value Units
SCF Done: -1174.11246694 Eh
Zero-point correction 0.350271 Eh
Thermal correction to Energy 0.369625 Eh
Thermal correction to Enthalpy 0.370569 Eh
Thermal correction to Gibbs Free Energy 0.301073 Eh
Sum of electronic and zero-point Energies -1173.762196 Eh
Sum of electronic and thermal Energies -1173.742842 Eh
Sum of electronic and thermal Enthalpies -1173.741898 Eh
Sum of electronic and thermal Free Energies -1173.811394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5353 -2.6706 0.7671 13.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1867 -94.9399 -101.5905 -23.8037 2.5605 -1.6893

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