GENERAL INFO

Title: 000036131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1001.60582505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7854 3.3806 2.4222 4.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1858 -144.6034 -151.6377 4.0567 3.2641 -14.3734

JOB |

Energies

Energy Value Units
SCF Done: -1001.60584890 Eh
Zero-point correction 0.465313 Eh
Thermal correction to Energy 0.491037 Eh
Thermal correction to Enthalpy 0.491981 Eh
Thermal correction to Gibbs Free Energy 0.404689 Eh
Sum of electronic and zero-point Energies -1001.140536 Eh
Sum of electronic and thermal Energies -1001.114812 Eh
Sum of electronic and thermal Enthalpies -1001.113868 Eh
Sum of electronic and thermal Free Energies -1001.201160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0084 3.3459 -2.3878 4.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5528 -145.0973 -151.5030 -4.6995 3.9525 14.5843

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