GENERAL INFO

Title: 000045846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31598
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: -1095.24716563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8623 1.4344 1.7719 3.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6835 -99.3930 -102.1471 -3.2541 -6.3133 1.9981

JOB |

Energies

Energy Value Units
SCF Done: -1095.24714922 Eh
Zero-point correction 0.282694 Eh
Thermal correction to Energy 0.299165 Eh
Thermal correction to Enthalpy 0.300109 Eh
Thermal correction to Gibbs Free Energy 0.238906 Eh
Sum of electronic and zero-point Energies -1094.964455 Eh
Sum of electronic and thermal Energies -1094.947985 Eh
Sum of electronic and thermal Enthalpies -1094.947040 Eh
Sum of electronic and thermal Free Energies -1095.008243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9097 1.2766 1.8153 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7720 -99.3494 -102.1403 -2.5540 -6.2219 2.2595

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