GENERAL INFO

Title: 000065749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -961.149604323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1603 -0.3082 -0.7875 2.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4923 -120.8962 -140.3571 10.6589 2.6102 -1.1631

JOB |

Energies

Energy Value Units
SCF Done: -961.149606496 Eh
Zero-point correction 0.420919 Eh
Thermal correction to Energy 0.441071 Eh
Thermal correction to Enthalpy 0.442015 Eh
Thermal correction to Gibbs Free Energy 0.372887 Eh
Sum of electronic and zero-point Energies -960.728688 Eh
Sum of electronic and thermal Energies -960.708536 Eh
Sum of electronic and thermal Enthalpies -960.707592 Eh
Sum of electronic and thermal Free Energies -960.776720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1623 -0.2670 0.7981 2.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4627 -121.4581 -140.2762 -11.4328 2.2759 1.4099

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