GENERAL INFO

Title: 000121476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92510
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: -962.352845039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3004 3.7198 -0.8853 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3710 -143.6225 -139.4077 0.1754 -6.6772 4.2688

JOB |

Energies

Energy Value Units
SCF Done: -962.352841221 Eh
Zero-point correction 0.437461 Eh
Thermal correction to Energy 0.461251 Eh
Thermal correction to Enthalpy 0.462195 Eh
Thermal correction to Gibbs Free Energy 0.384391 Eh
Sum of electronic and zero-point Energies -961.915380 Eh
Sum of electronic and thermal Energies -961.891590 Eh
Sum of electronic and thermal Enthalpies -961.890646 Eh
Sum of electronic and thermal Free Energies -961.968450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3159 -3.7357 0.8099 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5487 -143.3799 -139.1890 0.3625 6.5663 4.2349

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