GENERAL INFO

Title: 000181962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1246.12885182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3150 -3.5403 2.4302 5.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4527 -174.5167 -169.9671 13.5687 -0.1094 6.3310

JOB |

Energies

Energy Value Units
SCF Done: -1246.12887381 Eh
Zero-point correction 0.500330 Eh
Thermal correction to Energy 0.529827 Eh
Thermal correction to Enthalpy 0.530771 Eh
Thermal correction to Gibbs Free Energy 0.438615 Eh
Sum of electronic and zero-point Energies -1245.628544 Eh
Sum of electronic and thermal Energies -1245.599047 Eh
Sum of electronic and thermal Enthalpies -1245.598103 Eh
Sum of electronic and thermal Free Energies -1245.690259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4672 -3.4147 2.3968 5.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8049 -173.3669 -169.9661 13.5263 -0.3997 6.2695

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