GENERAL INFO

Title: 000148060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 2
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: -1136.75987641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 -1.1601 -1.5332 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8775 -149.6424 -171.5058 2.2110 -1.1511 -3.1227

JOB |

Energies

Energy Value Units
SCF Done: -1136.75984617 Eh
Zero-point correction 0.488812 Eh
Thermal correction to Energy 0.516999 Eh
Thermal correction to Enthalpy 0.517943 Eh
Thermal correction to Gibbs Free Energy 0.426345 Eh
Sum of electronic and zero-point Energies -1136.271034 Eh
Sum of electronic and thermal Energies -1136.242847 Eh
Sum of electronic and thermal Enthalpies -1136.241903 Eh
Sum of electronic and thermal Free Energies -1136.333502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9260 -1.1743 -1.3556 2.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2793 -150.8478 -170.1114 -0.7264 -5.5904 -4.6320

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