GENERAL INFO

Title: 000023161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1039.66432652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9978 -3.6909 1.0513 3.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7175 -155.0326 -150.1350 3.5957 5.3877 5.3079

JOB |

Energies

Energy Value Units
SCF Done: -1039.66431538 Eh
Zero-point correction 0.473674 Eh
Thermal correction to Energy 0.498363 Eh
Thermal correction to Enthalpy 0.499308 Eh
Thermal correction to Gibbs Free Energy 0.418414 Eh
Sum of electronic and zero-point Energies -1039.190641 Eh
Sum of electronic and thermal Energies -1039.165952 Eh
Sum of electronic and thermal Enthalpies -1039.165008 Eh
Sum of electronic and thermal Free Energies -1039.245902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0017 -3.6953 1.0322 3.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0973 -154.5363 -150.0059 3.9883 5.3127 5.2986

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