GENERAL INFO

Title: 000208322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 2
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: -896.557574260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7529 1.9791 -0.4262 5.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4921 -116.0034 -116.8278 13.1003 -1.7275 7.2277

JOB |

Energies

Energy Value Units
SCF Done: -896.557589416 Eh
Zero-point correction 0.316675 Eh
Thermal correction to Energy 0.336800 Eh
Thermal correction to Enthalpy 0.337744 Eh
Thermal correction to Gibbs Free Energy 0.267246 Eh
Sum of electronic and zero-point Energies -896.240914 Eh
Sum of electronic and thermal Energies -896.220789 Eh
Sum of electronic and thermal Enthalpies -896.219845 Eh
Sum of electronic and thermal Free Energies -896.290344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6181 2.2468 0.5571 5.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6398 -114.3239 -117.0123 -13.5210 -2.3752 -6.9104

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