GENERAL INFO

Title: 000200446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: -1055.66191971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 2.1490 0.5048 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4733 -143.3063 -151.5058 4.8896 -11.5837 -0.9264

JOB |

Energies

Energy Value Units
SCF Done: -1055.66190554 Eh
Zero-point correction 0.460130 Eh
Thermal correction to Energy 0.485245 Eh
Thermal correction to Enthalpy 0.486189 Eh
Thermal correction to Gibbs Free Energy 0.400776 Eh
Sum of electronic and zero-point Energies -1055.201775 Eh
Sum of electronic and thermal Energies -1055.176661 Eh
Sum of electronic and thermal Enthalpies -1055.175717 Eh
Sum of electronic and thermal Free Energies -1055.261130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6573 -2.1691 0.4074 2.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1941 -143.7904 -150.8019 4.3665 11.9363 1.6687

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