GENERAL INFO

Title: 000083090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -881.395332147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -0.8241 0.6476 1.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5856 -115.3106 -122.2689 2.7175 10.0813 7.4932

JOB |

Energies

Energy Value Units
SCF Done: -881.395308615 Eh
Zero-point correction 0.337643 Eh
Thermal correction to Energy 0.357033 Eh
Thermal correction to Enthalpy 0.357977 Eh
Thermal correction to Gibbs Free Energy 0.287637 Eh
Sum of electronic and zero-point Energies -881.057666 Eh
Sum of electronic and thermal Energies -881.038276 Eh
Sum of electronic and thermal Enthalpies -881.037332 Eh
Sum of electronic and thermal Free Energies -881.107672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1213 0.8600 -0.6290 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9639 -116.1482 -122.1241 -1.3279 -10.7864 6.2344

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