GENERAL INFO

Title: 000218024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O
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: -961.115480126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8497 0.3170 -2.0060 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9030 -134.0974 -129.7802 -4.4566 -8.4857 5.5500

JOB |

Energies

Energy Value Units
SCF Done: -961.115424642 Eh
Zero-point correction 0.417809 Eh
Thermal correction to Energy 0.439546 Eh
Thermal correction to Enthalpy 0.440490 Eh
Thermal correction to Gibbs Free Energy 0.363796 Eh
Sum of electronic and zero-point Energies -960.697615 Eh
Sum of electronic and thermal Energies -960.675879 Eh
Sum of electronic and thermal Enthalpies -960.674935 Eh
Sum of electronic and thermal Free Energies -960.751629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9319 0.2695 -1.9757 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3802 -133.5047 -130.1730 -4.8030 -7.9027 6.1794

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