GENERAL INFO

Title: 000239107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O2
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: -1228.91244642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8880 -2.4542 -1.5604 3.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5493 -154.3676 -166.5117 8.4719 -1.4717 -2.7511

JOB |

Energies

Energy Value Units
SCF Done: -1228.91243919 Eh
Zero-point correction 0.489983 Eh
Thermal correction to Energy 0.520217 Eh
Thermal correction to Enthalpy 0.521162 Eh
Thermal correction to Gibbs Free Energy 0.425357 Eh
Sum of electronic and zero-point Energies -1228.422457 Eh
Sum of electronic and thermal Energies -1228.392222 Eh
Sum of electronic and thermal Enthalpies -1228.391278 Eh
Sum of electronic and thermal Free Energies -1228.487082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 -2.3752 -1.5905 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9892 -152.9959 -166.6031 10.0230 -1.8384 -3.1051

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