GENERAL INFO

Title: 000059241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37870
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: -961.153208347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3853 1.0411 -0.0103 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9171 -130.8925 -135.9404 4.8840 -3.8730 3.5604

JOB |

Energies

Energy Value Units
SCF Done: -961.153109154 Eh
Zero-point correction 0.415005 Eh
Thermal correction to Energy 0.438465 Eh
Thermal correction to Enthalpy 0.439409 Eh
Thermal correction to Gibbs Free Energy 0.358065 Eh
Sum of electronic and zero-point Energies -960.738104 Eh
Sum of electronic and thermal Energies -960.714644 Eh
Sum of electronic and thermal Enthalpies -960.713700 Eh
Sum of electronic and thermal Free Energies -960.795044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 1.3568 -0.1756 3.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6408 -130.5470 -136.7704 3.5178 -3.7411 3.2490

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