GENERAL INFO

Title: 000239119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144992
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: -1228.91337110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 -3.0996 0.0586 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2005 -153.2627 -166.1249 10.6226 -3.0870 7.3716

JOB |

Energies

Energy Value Units
SCF Done: -1228.91334531 Eh
Zero-point correction 0.489865 Eh
Thermal correction to Energy 0.520139 Eh
Thermal correction to Enthalpy 0.521083 Eh
Thermal correction to Gibbs Free Energy 0.425571 Eh
Sum of electronic and zero-point Energies -1228.423480 Eh
Sum of electronic and thermal Energies -1228.393206 Eh
Sum of electronic and thermal Enthalpies -1228.392262 Eh
Sum of electronic and thermal Free Energies -1228.487774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7892 -3.0967 -0.1073 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2926 -152.9316 -166.3190 -10.6246 -3.6599 -7.0436

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