GENERAL INFO

Title: 000206442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N3O
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: -1011.68547599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6134 1.8156 5.1778 5.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7411 -131.6593 -139.6640 -1.3618 11.5299 -11.2631

JOB |

Energies

Energy Value Units
SCF Done: -1011.68548677 Eh
Zero-point correction 0.348610 Eh
Thermal correction to Energy 0.367528 Eh
Thermal correction to Enthalpy 0.368473 Eh
Thermal correction to Gibbs Free Energy 0.300286 Eh
Sum of electronic and zero-point Energies -1011.336877 Eh
Sum of electronic and thermal Energies -1011.317958 Eh
Sum of electronic and thermal Enthalpies -1011.317014 Eh
Sum of electronic and thermal Free Energies -1011.385201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6159 1.5810 -5.2541 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2926 -130.5584 -141.3020 2.3223 11.5157 9.9720

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