GENERAL INFO

Title: 000042073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27020
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: -1113.35811868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6404 1.1177 -2.6972 5.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0425 -144.7127 -167.8052 8.4908 -6.9991 1.5702

JOB |

Energies

Energy Value Units
SCF Done: -1113.35808284 Eh
Zero-point correction 0.443754 Eh
Thermal correction to Energy 0.466320 Eh
Thermal correction to Enthalpy 0.467264 Eh
Thermal correction to Gibbs Free Energy 0.391095 Eh
Sum of electronic and zero-point Energies -1112.914329 Eh
Sum of electronic and thermal Energies -1112.891763 Eh
Sum of electronic and thermal Enthalpies -1112.890819 Eh
Sum of electronic and thermal Free Energies -1112.966988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7078 -0.9909 -2.6299 5.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7061 -143.9978 -167.6753 8.1873 7.4230 -1.9753

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