GENERAL INFO

Title: 000017480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11881
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: -961.153020353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6337 -0.1490 3.3264 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4015 -134.0055 -127.9129 -4.4421 0.7441 4.8899

JOB |

Energies

Energy Value Units
SCF Done: -961.152958630 Eh
Zero-point correction 0.415567 Eh
Thermal correction to Energy 0.438950 Eh
Thermal correction to Enthalpy 0.439894 Eh
Thermal correction to Gibbs Free Energy 0.357298 Eh
Sum of electronic and zero-point Energies -960.737391 Eh
Sum of electronic and thermal Energies -960.714008 Eh
Sum of electronic and thermal Enthalpies -960.713064 Eh
Sum of electronic and thermal Free Energies -960.795661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7022 1.2037 -3.0895 3.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4927 -135.8102 -125.4327 4.1860 0.9370 2.6955

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