GENERAL INFO

Title: 000206222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124179
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: -955.437690172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6927 3.3504 0.1874 6.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0297 -119.1304 -131.4879 15.1525 3.5791 1.6694

JOB |

Energies

Energy Value Units
SCF Done: -955.437750293 Eh
Zero-point correction 0.323433 Eh
Thermal correction to Energy 0.341538 Eh
Thermal correction to Enthalpy 0.342483 Eh
Thermal correction to Gibbs Free Energy 0.276701 Eh
Sum of electronic and zero-point Energies -955.114317 Eh
Sum of electronic and thermal Energies -955.096212 Eh
Sum of electronic and thermal Enthalpies -955.095268 Eh
Sum of electronic and thermal Free Energies -955.161049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7806 -3.1851 -0.3377 6.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6724 -118.5589 -131.8363 -15.9550 -2.6948 0.6299

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