GENERAL INFO

Title: 000209598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -962.322252484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2470 -0.3323 -2.1876 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4104 -136.5648 -136.0110 0.6687 0.6886 -2.8428

JOB |

Energies

Energy Value Units
SCF Done: -962.322251919 Eh
Zero-point correction 0.437522 Eh
Thermal correction to Energy 0.461016 Eh
Thermal correction to Enthalpy 0.461960 Eh
Thermal correction to Gibbs Free Energy 0.380087 Eh
Sum of electronic and zero-point Energies -961.884730 Eh
Sum of electronic and thermal Energies -961.861236 Eh
Sum of electronic and thermal Enthalpies -961.860292 Eh
Sum of electronic and thermal Free Energies -961.942165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 -0.0886 -2.2216 2.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8009 -135.2596 -137.0269 1.4628 -1.2750 2.4266

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