GENERAL INFO

Title: 000197060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117225
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: -961.149603972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1594 -0.3067 -0.7899 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4688 -120.9026 -140.3567 10.6738 2.6067 -1.1656

JOB |

Energies

Energy Value Units
SCF Done: -961.149606288 Eh
Zero-point correction 0.420926 Eh
Thermal correction to Energy 0.441076 Eh
Thermal correction to Enthalpy 0.442020 Eh
Thermal correction to Gibbs Free Energy 0.372920 Eh
Sum of electronic and zero-point Energies -960.728681 Eh
Sum of electronic and thermal Energies -960.708530 Eh
Sum of electronic and thermal Enthalpies -960.707586 Eh
Sum of electronic and thermal Free Energies -960.776686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1613 -0.2657 0.8007 2.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4443 -121.4581 -140.2771 -11.4391 2.2786 1.4006

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