GENERAL INFO

Title: 000205707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO
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: -907.050025154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9116 -1.2510 0.8388 1.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2582 -125.5819 -132.6807 9.3250 3.6458 -2.0777

JOB |

Energies

Energy Value Units
SCF Done: -907.050071457 Eh
Zero-point correction 0.423845 Eh
Thermal correction to Energy 0.444784 Eh
Thermal correction to Enthalpy 0.445728 Eh
Thermal correction to Gibbs Free Energy 0.372723 Eh
Sum of electronic and zero-point Energies -906.626227 Eh
Sum of electronic and thermal Energies -906.605288 Eh
Sum of electronic and thermal Enthalpies -906.604344 Eh
Sum of electronic and thermal Free Energies -906.677348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9884 1.1580 -0.8845 1.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0137 -124.8650 -132.5093 -8.3495 -3.5943 -2.1395

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