GENERAL INFO

Title: 000086622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 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: -1064.79555795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0006 -0.0204 0.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4016 -135.7372 -146.3713 60.7149 0.0058 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1064.79555225 Eh
Zero-point correction 0.326484 Eh
Thermal correction to Energy 0.347937 Eh
Thermal correction to Enthalpy 0.348881 Eh
Thermal correction to Gibbs Free Energy 0.272824 Eh
Sum of electronic and zero-point Energies -1064.469068 Eh
Sum of electronic and thermal Energies -1064.447616 Eh
Sum of electronic and thermal Enthalpies -1064.446671 Eh
Sum of electronic and thermal Free Energies -1064.522729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0006 0.0204 0.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9602 -135.1790 -146.3712 -61.0441 -0.0058 -0.0005

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