GENERAL INFO

Title: 000027805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -962.333166970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4582 -2.5864 -1.2989 4.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5956 -139.1716 -134.5979 -7.7886 -6.9261 -2.9353

JOB |

Energies

Energy Value Units
SCF Done: -962.333062008 Eh
Zero-point correction 0.439461 Eh
Thermal correction to Energy 0.460855 Eh
Thermal correction to Enthalpy 0.461799 Eh
Thermal correction to Gibbs Free Energy 0.389437 Eh
Sum of electronic and zero-point Energies -961.893601 Eh
Sum of electronic and thermal Energies -961.872207 Eh
Sum of electronic and thermal Enthalpies -961.871263 Eh
Sum of electronic and thermal Free Energies -961.943626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8776 -1.9002 -1.3001 4.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7458 -135.8738 -135.3302 -7.7370 -6.9780 -1.5483

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