GENERAL INFO

Title: 000198916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.264107713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5538 -0.5807 0.4511 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5969 -112.3233 -117.0949 -5.8548 -5.8131 0.8730

JOB |

Energies

Energy Value Units
SCF Done: -880.264112448 Eh
Zero-point correction 0.318469 Eh
Thermal correction to Energy 0.335912 Eh
Thermal correction to Enthalpy 0.336856 Eh
Thermal correction to Gibbs Free Energy 0.272405 Eh
Sum of electronic and zero-point Energies -879.945644 Eh
Sum of electronic and thermal Energies -879.928201 Eh
Sum of electronic and thermal Enthalpies -879.927257 Eh
Sum of electronic and thermal Free Energies -879.991707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5314 0.7197 -0.3665 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1873 -112.9741 -117.2830 6.0335 6.1285 0.7033

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