GENERAL INFO

Title: 000023344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -860.603530069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 0.3822 1.7478 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0187 -110.4680 -123.3997 10.5168 -4.6197 -1.6272

JOB |

Energies

Energy Value Units
SCF Done: -860.603495306 Eh
Zero-point correction 0.341510 Eh
Thermal correction to Energy 0.361413 Eh
Thermal correction to Enthalpy 0.362357 Eh
Thermal correction to Gibbs Free Energy 0.290744 Eh
Sum of electronic and zero-point Energies -860.261985 Eh
Sum of electronic and thermal Energies -860.242082 Eh
Sum of electronic and thermal Enthalpies -860.241138 Eh
Sum of electronic and thermal Free Energies -860.312751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7952 0.5706 -1.6411 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2938 -110.6613 -122.5203 -9.8379 -6.0942 3.1570

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