GENERAL INFO

Title: 000039794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1078.93294111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9814 -4.6543 0.4397 6.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6238 -173.2290 -147.6836 -9.5931 3.1495 7.6027

JOB |

Energies

Energy Value Units
SCF Done: -1078.93295030 Eh
Zero-point correction 0.498946 Eh
Thermal correction to Energy 0.524893 Eh
Thermal correction to Enthalpy 0.525837 Eh
Thermal correction to Gibbs Free Energy 0.440452 Eh
Sum of electronic and zero-point Energies -1078.434004 Eh
Sum of electronic and thermal Energies -1078.408057 Eh
Sum of electronic and thermal Enthalpies -1078.407113 Eh
Sum of electronic and thermal Free Energies -1078.492499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6628 2.1508 3.1599 6.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7735 -155.0919 -161.9530 8.6739 8.5483 -12.1229

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