GENERAL INFO

Title: 000197073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1210.71570922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4319 3.0732 1.5771 4.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2447 -169.9849 -164.8647 -2.2481 -1.6883 -8.5786

JOB |

Energies

Energy Value Units
SCF Done: -1210.71574145 Eh
Zero-point correction 0.477284 Eh
Thermal correction to Energy 0.502737 Eh
Thermal correction to Enthalpy 0.503681 Eh
Thermal correction to Gibbs Free Energy 0.423914 Eh
Sum of electronic and zero-point Energies -1210.238458 Eh
Sum of electronic and thermal Energies -1210.213004 Eh
Sum of electronic and thermal Enthalpies -1210.212060 Eh
Sum of electronic and thermal Free Energies -1210.291827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4708 -3.0845 -1.4662 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2374 -170.9714 -164.1658 1.8784 1.8400 -8.3007

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