GENERAL INFO

Title: 000121619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92413
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: -955.350315305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3783 3.1406 1.6837 3.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0754 -133.3353 -131.5251 3.3724 -0.4973 0.8207

JOB |

Energies

Energy Value Units
SCF Done: -955.350305806 Eh
Zero-point correction 0.316450 Eh
Thermal correction to Energy 0.337948 Eh
Thermal correction to Enthalpy 0.338892 Eh
Thermal correction to Gibbs Free Energy 0.261543 Eh
Sum of electronic and zero-point Energies -955.033856 Eh
Sum of electronic and thermal Energies -955.012358 Eh
Sum of electronic and thermal Enthalpies -955.011414 Eh
Sum of electronic and thermal Free Energies -955.088763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4887 -2.9420 1.9301 3.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6538 -133.7791 -131.2169 2.9348 0.5922 -0.6476

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