GENERAL INFO

Title: 000121515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1036.26859282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4064 2.9792 0.0608 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2850 -141.1026 -143.8971 -13.1061 0.6979 -5.7440

JOB |

Energies

Energy Value Units
SCF Done: -1036.26857548 Eh
Zero-point correction 0.423219 Eh
Thermal correction to Energy 0.445110 Eh
Thermal correction to Enthalpy 0.446055 Eh
Thermal correction to Gibbs Free Energy 0.371911 Eh
Sum of electronic and zero-point Energies -1035.845357 Eh
Sum of electronic and thermal Energies -1035.823465 Eh
Sum of electronic and thermal Enthalpies -1035.822521 Eh
Sum of electronic and thermal Free Energies -1035.896665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4170 -2.9542 0.3762 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0491 -140.4496 -145.0204 -13.4893 1.0751 5.1307

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