GENERAL INFO

Title: 000153794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1077.72893169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2596 -5.6571 -1.5719 5.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2025 -145.9309 -160.2002 3.1785 0.5292 9.3131

JOB |

Energies

Energy Value Units
SCF Done: -1077.72895611 Eh
Zero-point correction 0.475760 Eh
Thermal correction to Energy 0.502224 Eh
Thermal correction to Enthalpy 0.503168 Eh
Thermal correction to Gibbs Free Energy 0.419863 Eh
Sum of electronic and zero-point Energies -1077.253196 Eh
Sum of electronic and thermal Energies -1077.226732 Eh
Sum of electronic and thermal Enthalpies -1077.225788 Eh
Sum of electronic and thermal Free Energies -1077.309094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5565 5.6938 -1.3465 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8992 -147.3244 -160.9623 2.6082 -0.8525 -8.3729

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