GENERAL INFO

Title: 000030039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1303.02665519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7720 1.0057 -1.8050 2.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5638 -123.5007 -131.9649 3.8712 2.3682 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -1303.02663698 Eh
Zero-point correction 0.338837 Eh
Thermal correction to Energy 0.358079 Eh
Thermal correction to Enthalpy 0.359023 Eh
Thermal correction to Gibbs Free Energy 0.289391 Eh
Sum of electronic and zero-point Energies -1302.687800 Eh
Sum of electronic and thermal Energies -1302.668558 Eh
Sum of electronic and thermal Enthalpies -1302.667614 Eh
Sum of electronic and thermal Free Energies -1302.737246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7692 -0.3630 -2.0354 2.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1413 -123.5335 -131.6480 5.5466 -1.5532 2.5211

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