GENERAL INFO

Title: 000027207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1078.11285841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0168 -1.5161 0.0344 7.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0235 -129.8055 -140.4186 -1.5565 3.2846 -4.9361

JOB |

Energies

Energy Value Units
SCF Done: -1078.11280268 Eh
Zero-point correction 0.495535 Eh
Thermal correction to Energy 0.520168 Eh
Thermal correction to Enthalpy 0.521112 Eh
Thermal correction to Gibbs Free Energy 0.440951 Eh
Sum of electronic and zero-point Energies -1077.617268 Eh
Sum of electronic and thermal Energies -1077.592635 Eh
Sum of electronic and thermal Enthalpies -1077.591690 Eh
Sum of electronic and thermal Free Energies -1077.671852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0187 -1.1032 0.1654 6.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7224 -128.1981 -142.2551 3.5189 1.7535 2.0467

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