GENERAL INFO

Title: 000030016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 2
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: -1264.96933340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3014 0.8918 0.9777 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3986 -120.2867 -124.2060 -9.9830 -6.9758 -0.4244

JOB |

Energies

Energy Value Units
SCF Done: -1264.96923429 Eh
Zero-point correction 0.329439 Eh
Thermal correction to Energy 0.350122 Eh
Thermal correction to Enthalpy 0.351067 Eh
Thermal correction to Gibbs Free Energy 0.276887 Eh
Sum of electronic and zero-point Energies -1264.639795 Eh
Sum of electronic and thermal Energies -1264.619112 Eh
Sum of electronic and thermal Enthalpies -1264.618168 Eh
Sum of electronic and thermal Free Energies -1264.692348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 -1.0743 -0.8738 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5374 -120.1397 -124.0207 10.9323 5.7231 -0.8315

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