GENERAL INFO

Title: 000003457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1073.44533520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6944 1.3996 -1.4903 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0480 -146.4721 -144.3921 7.3028 -8.1898 -5.6566

JOB |

Energies

Energy Value Units
SCF Done: -1073.44531733 Eh
Zero-point correction 0.416770 Eh
Thermal correction to Energy 0.440839 Eh
Thermal correction to Enthalpy 0.441783 Eh
Thermal correction to Gibbs Free Energy 0.361122 Eh
Sum of electronic and zero-point Energies -1073.028547 Eh
Sum of electronic and thermal Energies -1073.004478 Eh
Sum of electronic and thermal Enthalpies -1073.003534 Eh
Sum of electronic and thermal Free Energies -1073.084196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5629 1.5776 1.6258 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1575 -146.0258 -146.5166 -8.9358 -7.4214 4.8570

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