GENERAL INFO

Title: 000032888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 3
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: -1074.58280357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 4.3599 -0.3297 4.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6779 -145.2128 -141.3081 -22.4204 7.8987 1.2054

JOB |

Energies

Energy Value Units
SCF Done: -1074.58285128 Eh
Zero-point correction 0.443157 Eh
Thermal correction to Energy 0.466816 Eh
Thermal correction to Enthalpy 0.467760 Eh
Thermal correction to Gibbs Free Energy 0.388051 Eh
Sum of electronic and zero-point Energies -1074.139694 Eh
Sum of electronic and thermal Energies -1074.116035 Eh
Sum of electronic and thermal Enthalpies -1074.115091 Eh
Sum of electronic and thermal Free Energies -1074.194801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4492 -4.3623 -0.2360 4.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1411 -145.8076 -141.1410 23.2020 -4.6553 0.9346

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