GENERAL INFO

Title: 000201263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.289199227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6494 -1.0760 -0.9537 3.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7704 -95.9819 -109.3629 -6.4020 8.3156 -5.6733

JOB |

Energies

Energy Value Units
SCF Done: -767.289218687 Eh
Zero-point correction 0.322032 Eh
Thermal correction to Energy 0.339149 Eh
Thermal correction to Enthalpy 0.340094 Eh
Thermal correction to Gibbs Free Energy 0.277240 Eh
Sum of electronic and zero-point Energies -766.967186 Eh
Sum of electronic and thermal Energies -766.950069 Eh
Sum of electronic and thermal Enthalpies -766.949125 Eh
Sum of electronic and thermal Free Energies -767.011979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5972 1.2150 -0.9294 3.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5806 -96.8662 -109.1168 -6.7397 -8.7085 5.4726

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