GENERAL INFO

Title: 000121388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92532
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: -1036.26322807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 -1.3391 -0.1960 1.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9061 -145.4930 -140.0175 13.9804 -5.3810 1.6951

JOB |

Energies

Energy Value Units
SCF Done: -1036.26319486 Eh
Zero-point correction 0.421801 Eh
Thermal correction to Energy 0.444320 Eh
Thermal correction to Enthalpy 0.445265 Eh
Thermal correction to Gibbs Free Energy 0.367711 Eh
Sum of electronic and zero-point Energies -1035.841394 Eh
Sum of electronic and thermal Energies -1035.818874 Eh
Sum of electronic and thermal Enthalpies -1035.817930 Eh
Sum of electronic and thermal Free Energies -1035.895484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1094 -1.3270 -0.2471 1.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9112 -147.0920 -140.1271 14.0810 -4.8846 2.1208

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