GENERAL INFO

Title: 000214436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127983
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: -880.248479033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 0.0139 0.0410 0.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3853 -114.4359 -123.3801 -6.3546 3.7750 -4.8997

JOB |

Energies

Energy Value Units
SCF Done: -880.248476940 Eh
Zero-point correction 0.315417 Eh
Thermal correction to Energy 0.333390 Eh
Thermal correction to Enthalpy 0.334334 Eh
Thermal correction to Gibbs Free Energy 0.267744 Eh
Sum of electronic and zero-point Energies -879.933060 Eh
Sum of electronic and thermal Energies -879.915087 Eh
Sum of electronic and thermal Enthalpies -879.914143 Eh
Sum of electronic and thermal Free Energies -879.980733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 0.0266 -0.0464 0.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7460 -116.7803 -123.6106 3.8178 -4.1543 -3.8509

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