GENERAL INFO

Title: 000099704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 N 2 O 1
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: -1116.96561664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 0.9395 2.7607 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7438 -156.0156 -167.6230 3.5562 0.0667 -2.3844

JOB |

Energies

Energy Value Units
SCF Done: -1116.96559528 Eh
Zero-point correction 0.506954 Eh
Thermal correction to Energy 0.533635 Eh
Thermal correction to Enthalpy 0.534579 Eh
Thermal correction to Gibbs Free Energy 0.449233 Eh
Sum of electronic and zero-point Energies -1116.458641 Eh
Sum of electronic and thermal Energies -1116.431960 Eh
Sum of electronic and thermal Enthalpies -1116.431016 Eh
Sum of electronic and thermal Free Energies -1116.516362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 0.5967 2.8742 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1573 -157.1513 -166.1995 2.4217 -2.8054 -3.6334

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