GENERAL INFO

Title: 000192358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.84344333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7171 2.0503 -0.7652 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5371 -167.9953 -157.4022 -3.2789 5.0684 3.5662

JOB |

Energies

Energy Value Units
SCF Done: -1190.84317124 Eh
Zero-point correction 0.487530 Eh
Thermal correction to Energy 0.513088 Eh
Thermal correction to Enthalpy 0.514032 Eh
Thermal correction to Gibbs Free Energy 0.428215 Eh
Sum of electronic and zero-point Energies -1190.355641 Eh
Sum of electronic and thermal Energies -1190.330084 Eh
Sum of electronic and thermal Enthalpies -1190.329139 Eh
Sum of electronic and thermal Free Energies -1190.414957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1884 1.2074 2.2062 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8315 -159.2565 -165.0926 -1.3817 7.9391 -2.5929

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