GENERAL INFO

Title: 000045292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 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: -1136.81552512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6456 -2.4438 2.8046 3.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7663 -149.9305 -171.2763 4.1553 -10.0050 5.8623

JOB |

Energies

Energy Value Units
SCF Done: -1136.81555770 Eh
Zero-point correction 0.492063 Eh
Thermal correction to Energy 0.519635 Eh
Thermal correction to Enthalpy 0.520579 Eh
Thermal correction to Gibbs Free Energy 0.430444 Eh
Sum of electronic and zero-point Energies -1136.323495 Eh
Sum of electronic and thermal Energies -1136.295923 Eh
Sum of electronic and thermal Enthalpies -1136.294978 Eh
Sum of electronic and thermal Free Energies -1136.385114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6230 2.5145 -2.7464 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3104 -150.4042 -170.3002 -5.3967 10.7541 6.3554

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