GENERAL INFO

Title: 000296830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.267316651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1699 1.1491 -0.3731 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2562 -114.9295 -121.0783 -6.7452 0.9372 -5.2680

JOB |

Energies

Energy Value Units
SCF Done: -880.267263136 Eh
Zero-point correction 0.318037 Eh
Thermal correction to Energy 0.335587 Eh
Thermal correction to Enthalpy 0.336531 Eh
Thermal correction to Gibbs Free Energy 0.270495 Eh
Sum of electronic and zero-point Energies -879.949226 Eh
Sum of electronic and thermal Energies -879.931676 Eh
Sum of electronic and thermal Enthalpies -879.930732 Eh
Sum of electronic and thermal Free Energies -879.996768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1289 1.2732 -0.4254 4.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4523 -114.6248 -121.6341 -6.7567 0.1217 -4.7619

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