GENERAL INFO

Title: 000056820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36253
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: -1074.59054158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 -2.8641 1.1704 3.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1589 -139.0107 -140.3647 1.8725 2.5492 -1.1566

JOB |

Energies

Energy Value Units
SCF Done: -1074.59058396 Eh
Zero-point correction 0.440432 Eh
Thermal correction to Energy 0.465192 Eh
Thermal correction to Enthalpy 0.466136 Eh
Thermal correction to Gibbs Free Energy 0.382586 Eh
Sum of electronic and zero-point Energies -1074.150152 Eh
Sum of electronic and thermal Energies -1074.125392 Eh
Sum of electronic and thermal Enthalpies -1074.124448 Eh
Sum of electronic and thermal Free Energies -1074.207998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5269 2.9628 0.5946 3.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0279 -138.7346 -140.9643 1.8801 -2.3033 0.6270

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