GENERAL INFO

Title: 000023545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -956.624912117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 0.1435 2.0105 2.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6443 -112.9354 -139.4859 -2.6764 3.6940 -0.5779

JOB |

Energies

Energy Value Units
SCF Done: -956.624865580 Eh
Zero-point correction 0.345823 Eh
Thermal correction to Energy 0.364364 Eh
Thermal correction to Enthalpy 0.365308 Eh
Thermal correction to Gibbs Free Energy 0.298128 Eh
Sum of electronic and zero-point Energies -956.279042 Eh
Sum of electronic and thermal Energies -956.260502 Eh
Sum of electronic and thermal Enthalpies -956.259558 Eh
Sum of electronic and thermal Free Energies -956.326737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3185 -0.3349 -2.0453 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0479 -112.8300 -139.7371 -2.1937 -3.8645 0.0274

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