GENERAL INFO

Title: 000254053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H30N2O
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: -1153.78810394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7827 -2.3210 0.6194 3.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7592 -153.1691 -161.9918 7.4106 1.5485 -5.0770

JOB |

Energies

Energy Value Units
SCF Done: -1153.78820329 Eh
Zero-point correction 0.487687 Eh
Thermal correction to Energy 0.514449 Eh
Thermal correction to Enthalpy 0.515393 Eh
Thermal correction to Gibbs Free Energy 0.430955 Eh
Sum of electronic and zero-point Energies -1153.300516 Eh
Sum of electronic and thermal Energies -1153.273755 Eh
Sum of electronic and thermal Enthalpies -1153.272811 Eh
Sum of electronic and thermal Free Energies -1153.357248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2812 -2.7839 -0.7487 3.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1239 -150.8142 -163.5998 -5.2708 2.5516 4.3117

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