GENERAL INFO

Title: 000166168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.34168309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1321 0.6741 0.1874 25.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
198.7265 -156.5896 -165.4660 34.5312 -5.2133 3.5904

JOB |

Energies

Energy Value Units
SCF Done: -1245.34159226 Eh
Zero-point correction 0.492962 Eh
Thermal correction to Energy 0.521094 Eh
Thermal correction to Enthalpy 0.522038 Eh
Thermal correction to Gibbs Free Energy 0.431675 Eh
Sum of electronic and zero-point Energies -1244.848631 Eh
Sum of electronic and thermal Energies -1244.820498 Eh
Sum of electronic and thermal Enthalpies -1244.819554 Eh
Sum of electronic and thermal Free Energies -1244.909917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.9099 -0.7090 0.5206 23.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
186.0527 -157.5142 -164.2936 35.7262 -3.9996 -5.1541

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