GENERAL INFO

Title: 000054058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3 O 3
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: -1318.95807717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3579 -0.9749 0.6262 1.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4623 -181.3610 -171.7852 -3.3246 -10.1812 2.7884

JOB |

Energies

Energy Value Units
SCF Done: -1318.95807368 Eh
Zero-point correction 0.462358 Eh
Thermal correction to Energy 0.491203 Eh
Thermal correction to Enthalpy 0.492147 Eh
Thermal correction to Gibbs Free Energy 0.398945 Eh
Sum of electronic and zero-point Energies -1318.495716 Eh
Sum of electronic and thermal Energies -1318.466871 Eh
Sum of electronic and thermal Enthalpies -1318.465927 Eh
Sum of electronic and thermal Free Energies -1318.559129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 -0.9071 -0.7404 1.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2353 -180.9398 -172.4629 3.7196 -9.9919 -3.5717

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