GENERAL INFO

Title: 000209811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 2
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: -955.399987353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 -1.3819 0.6973 1.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5224 -115.6943 -129.9917 -10.3682 12.4498 1.6358

JOB |

Energies

Energy Value Units
SCF Done: -955.399970827 Eh
Zero-point correction 0.320099 Eh
Thermal correction to Energy 0.340149 Eh
Thermal correction to Enthalpy 0.341093 Eh
Thermal correction to Gibbs Free Energy 0.268370 Eh
Sum of electronic and zero-point Energies -955.079871 Eh
Sum of electronic and thermal Energies -955.059822 Eh
Sum of electronic and thermal Enthalpies -955.058877 Eh
Sum of electronic and thermal Free Energies -955.131601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8571 -1.2380 -0.6481 1.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0541 -111.5827 -131.3932 5.5622 12.0779 -0.0619

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