GENERAL INFO

Title: 000169602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 3
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: -1058.58829343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8446 1.1482 -4.3403 6.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1480 -134.6780 -150.6380 -11.4460 0.3032 -0.5253

JOB |

Energies

Energy Value Units
SCF Done: -1058.58833789 Eh
Zero-point correction 0.456534 Eh
Thermal correction to Energy 0.479465 Eh
Thermal correction to Enthalpy 0.480409 Eh
Thermal correction to Gibbs Free Energy 0.404814 Eh
Sum of electronic and zero-point Energies -1058.131804 Eh
Sum of electronic and thermal Energies -1058.108873 Eh
Sum of electronic and thermal Enthalpies -1058.107929 Eh
Sum of electronic and thermal Free Energies -1058.183524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8311 -0.6850 4.4523 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6260 -135.2776 -150.5208 11.6692 -0.7889 -1.7822

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