GENERAL INFO

Title: 000190932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.27117760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9003 0.7175 0.2440 2.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4432 -148.1909 -137.6735 -1.0994 -7.0759 2.9912

JOB |

Energies

Energy Value Units
SCF Done: -1036.27104720 Eh
Zero-point correction 0.419268 Eh
Thermal correction to Energy 0.442804 Eh
Thermal correction to Enthalpy 0.443748 Eh
Thermal correction to Gibbs Free Energy 0.365934 Eh
Sum of electronic and zero-point Energies -1035.851779 Eh
Sum of electronic and thermal Energies -1035.828243 Eh
Sum of electronic and thermal Enthalpies -1035.827299 Eh
Sum of electronic and thermal Free Energies -1035.905114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1592 -1.6780 0.1653 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4825 -142.4419 -137.3933 -0.0971 1.4763 7.5330

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