GENERAL INFO

Title: 000053904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 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: -1150.56005652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 0.8386 -2.8253 2.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6996 -106.4100 -114.9846 -4.5419 -6.6659 1.3668

JOB |

Energies

Energy Value Units
SCF Done: -1150.56003547 Eh
Zero-point correction 0.296619 Eh
Thermal correction to Energy 0.315640 Eh
Thermal correction to Enthalpy 0.316584 Eh
Thermal correction to Gibbs Free Energy 0.244842 Eh
Sum of electronic and zero-point Energies -1150.263416 Eh
Sum of electronic and thermal Energies -1150.244395 Eh
Sum of electronic and thermal Enthalpies -1150.243451 Eh
Sum of electronic and thermal Free Energies -1150.315193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -0.0462 -2.9467 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0707 -105.3022 -115.9864 -7.3022 -5.5511 -1.2903

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