GENERAL INFO

Title: 000149642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83031
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: -972.604171484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2576 0.6712 -1.7132 6.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3448 -127.6804 -126.3022 3.3846 9.9937 3.1441

JOB |

Energies

Energy Value Units
SCF Done: -972.604156921 Eh
Zero-point correction 0.326924 Eh
Thermal correction to Energy 0.348688 Eh
Thermal correction to Enthalpy 0.349633 Eh
Thermal correction to Gibbs Free Energy 0.272294 Eh
Sum of electronic and zero-point Energies -972.277233 Eh
Sum of electronic and thermal Energies -972.255468 Eh
Sum of electronic and thermal Enthalpies -972.254524 Eh
Sum of electronic and thermal Free Energies -972.331863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2811 0.9443 1.4880 6.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0043 -123.3464 -129.8332 -10.2312 -2.7437 -0.0898

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