GENERAL INFO

Title: 000045882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1213.00730755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9956 1.2537 -0.2547 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3812 -121.4432 -122.3913 -11.1846 -2.0151 1.4319

JOB |

Energies

Energy Value Units
SCF Done: -1213.00726575 Eh
Zero-point correction 0.366589 Eh
Thermal correction to Energy 0.387297 Eh
Thermal correction to Enthalpy 0.388241 Eh
Thermal correction to Gibbs Free Energy 0.315803 Eh
Sum of electronic and zero-point Energies -1212.640676 Eh
Sum of electronic and thermal Energies -1212.619969 Eh
Sum of electronic and thermal Enthalpies -1212.619025 Eh
Sum of electronic and thermal Free Energies -1212.691463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0226 -1.1870 0.2522 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9108 -120.9296 -122.7279 11.3695 0.4796 1.0827

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