GENERAL INFO

Title: 000150752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -882.617065151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8976 1.1126 1.8779 2.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8837 -115.0883 -131.5875 3.4105 -7.6647 -1.0680

JOB |

Energies

Energy Value Units
SCF Done: -882.617030897 Eh
Zero-point correction 0.360487 Eh
Thermal correction to Energy 0.380227 Eh
Thermal correction to Enthalpy 0.381171 Eh
Thermal correction to Gibbs Free Energy 0.310642 Eh
Sum of electronic and zero-point Energies -882.256544 Eh
Sum of electronic and thermal Energies -882.236804 Eh
Sum of electronic and thermal Enthalpies -882.235859 Eh
Sum of electronic and thermal Free Energies -882.306389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9268 1.1069 1.8669 2.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4257 -115.3779 -131.6378 2.6819 -7.4144 -1.1176

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