GENERAL INFO

Title: 000058620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 3 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: -1245.06960846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1112 -0.9357 0.6940 1.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1129 -121.7917 -126.2975 3.9865 1.0986 3.0152

JOB |

Energies

Energy Value Units
SCF Done: -1245.06960264 Eh
Zero-point correction 0.341564 Eh
Thermal correction to Energy 0.361826 Eh
Thermal correction to Enthalpy 0.362770 Eh
Thermal correction to Gibbs Free Energy 0.290577 Eh
Sum of electronic and zero-point Energies -1244.728039 Eh
Sum of electronic and thermal Energies -1244.707777 Eh
Sum of electronic and thermal Enthalpies -1244.706833 Eh
Sum of electronic and thermal Free Energies -1244.779026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 0.6791 0.9511 1.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1070 -120.6089 -127.9488 3.9162 1.6990 -1.0824

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