GENERAL INFO

Title: 000149641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -972.603960315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7267 0.0931 -0.9288 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1663 -122.7172 -131.6673 -1.9444 -1.9372 0.7481

JOB |

Energies

Energy Value Units
SCF Done: -972.603955937 Eh
Zero-point correction 0.327013 Eh
Thermal correction to Energy 0.348624 Eh
Thermal correction to Enthalpy 0.349568 Eh
Thermal correction to Gibbs Free Energy 0.274206 Eh
Sum of electronic and zero-point Energies -972.276943 Eh
Sum of electronic and thermal Energies -972.255332 Eh
Sum of electronic and thermal Enthalpies -972.254388 Eh
Sum of electronic and thermal Free Energies -972.329750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7207 -0.1161 0.9563 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1499 -122.7034 -131.6586 1.2292 2.1280 0.4404

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