GENERAL INFO

Title: 000229520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.388922473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1867 -0.2117 -2.4213 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4364 -124.8829 -125.3668 2.9732 -0.4813 2.8306

JOB |

Energies

Energy Value Units
SCF Done: -955.388951636 Eh
Zero-point correction 0.320374 Eh
Thermal correction to Energy 0.339427 Eh
Thermal correction to Enthalpy 0.340371 Eh
Thermal correction to Gibbs Free Energy 0.271110 Eh
Sum of electronic and zero-point Energies -955.068577 Eh
Sum of electronic and thermal Energies -955.049525 Eh
Sum of electronic and thermal Enthalpies -955.048581 Eh
Sum of electronic and thermal Free Energies -955.117841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3038 -0.1742 2.3130 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0265 -124.4172 -124.9563 -3.2496 -0.1314 -3.1870

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