GENERAL INFO

Title: 000206549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO2
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: -1098.72484133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 0.4242 -2.6288 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4524 -160.9526 -148.4541 12.4066 -2.3691 2.3603

JOB |

Energies

Energy Value Units
SCF Done: -1098.72476823 Eh
Zero-point correction 0.486580 Eh
Thermal correction to Energy 0.512353 Eh
Thermal correction to Enthalpy 0.513297 Eh
Thermal correction to Gibbs Free Energy 0.428624 Eh
Sum of electronic and zero-point Energies -1098.238188 Eh
Sum of electronic and thermal Energies -1098.212415 Eh
Sum of electronic and thermal Enthalpies -1098.211471 Eh
Sum of electronic and thermal Free Energies -1098.296144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6855 -0.5897 -2.6076 2.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9860 -156.8236 -151.8618 11.2631 -6.6186 6.0093

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