GENERAL INFO

Title: 000028888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22806
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: -1078.90574226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7416 4.2450 -1.5864 4.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4276 -158.9817 -154.6742 -4.4675 -0.2452 11.0962

JOB |

Energies

Energy Value Units
SCF Done: -1078.90570564 Eh
Zero-point correction 0.498085 Eh
Thermal correction to Energy 0.524701 Eh
Thermal correction to Enthalpy 0.525645 Eh
Thermal correction to Gibbs Free Energy 0.440238 Eh
Sum of electronic and zero-point Energies -1078.407621 Eh
Sum of electronic and thermal Energies -1078.381005 Eh
Sum of electronic and thermal Enthalpies -1078.380061 Eh
Sum of electronic and thermal Free Energies -1078.465468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 -3.3106 -1.1438 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3138 -156.7281 -152.9082 -8.2362 -3.5461 -9.7214

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