GENERAL INFO

Title: 000293505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O
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: -1188.66101583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6586 -0.1337 1.4019 3.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2021 -117.1977 -110.6879 3.0687 5.5881 -3.4040

JOB |

Energies

Energy Value Units
SCF Done: -1188.66117162 Eh
Zero-point correction 0.307419 Eh
Thermal correction to Energy 0.325496 Eh
Thermal correction to Enthalpy 0.326440 Eh
Thermal correction to Gibbs Free Energy 0.259034 Eh
Sum of electronic and zero-point Energies -1188.353753 Eh
Sum of electronic and thermal Energies -1188.335675 Eh
Sum of electronic and thermal Enthalpies -1188.334731 Eh
Sum of electronic and thermal Free Energies -1188.402137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6372 0.4006 -1.3930 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0258 -118.6106 -110.3857 -2.6285 4.4783 4.3657

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