GENERAL INFO

Title: 000184842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1113.34680153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0167 0.5525 1.2254 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8857 -155.7807 -140.8383 -1.5571 6.1385 -2.1517

JOB |

Energies

Energy Value Units
SCF Done: -1113.34674726 Eh
Zero-point correction 0.440463 Eh
Thermal correction to Energy 0.464051 Eh
Thermal correction to Enthalpy 0.464995 Eh
Thermal correction to Gibbs Free Energy 0.383946 Eh
Sum of electronic and zero-point Energies -1112.906284 Eh
Sum of electronic and thermal Energies -1112.882696 Eh
Sum of electronic and thermal Enthalpies -1112.881752 Eh
Sum of electronic and thermal Free Energies -1112.962802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 -0.4847 1.2526 1.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8263 -155.4289 -141.1418 -1.7561 -5.7237 3.2152

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