GENERAL INFO

Title: 000272874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H32N2O
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: -1155.01885879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3401 -2.7241 1.2494 5.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8255 -173.3213 -151.2027 -4.3023 3.3543 -3.0217

JOB |

Energies

Energy Value Units
SCF Done: -1155.01885802 Eh
Zero-point correction 0.510839 Eh
Thermal correction to Energy 0.537951 Eh
Thermal correction to Enthalpy 0.538895 Eh
Thermal correction to Gibbs Free Energy 0.449309 Eh
Sum of electronic and zero-point Energies -1154.508019 Eh
Sum of electronic and thermal Energies -1154.480907 Eh
Sum of electronic and thermal Enthalpies -1154.479963 Eh
Sum of electronic and thermal Free Energies -1154.569549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8289 -0.3048 -2.1002 5.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1189 -153.2606 -174.7015 -3.6384 -1.4119 4.0355

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