GENERAL INFO

Title: 000208673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1095.31291741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5453 1.7055 -1.2880 3.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9088 -111.3900 -105.1656 -23.0316 2.3404 3.0612

JOB |

Energies

Energy Value Units
SCF Done: -1095.31291830 Eh
Zero-point correction 0.282246 Eh
Thermal correction to Energy 0.299870 Eh
Thermal correction to Enthalpy 0.300814 Eh
Thermal correction to Gibbs Free Energy 0.232681 Eh
Sum of electronic and zero-point Energies -1095.030672 Eh
Sum of electronic and thermal Energies -1095.013048 Eh
Sum of electronic and thermal Enthalpies -1095.012104 Eh
Sum of electronic and thermal Free Energies -1095.080238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3591 1.8974 -1.3719 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6542 -105.4459 -105.8641 -26.1692 4.1646 3.5166

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