GENERAL INFO

Title: 000155703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -880.710292657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2623 2.0032 2.6157 6.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2999 -121.0234 -110.9300 0.7851 6.9458 -10.6694

JOB |

Energies

Energy Value Units
SCF Done: -880.710351212 Eh
Zero-point correction 0.342748 Eh
Thermal correction to Energy 0.363854 Eh
Thermal correction to Enthalpy 0.364799 Eh
Thermal correction to Gibbs Free Energy 0.291840 Eh
Sum of electronic and zero-point Energies -880.367603 Eh
Sum of electronic and thermal Energies -880.346497 Eh
Sum of electronic and thermal Enthalpies -880.345553 Eh
Sum of electronic and thermal Free Energies -880.418511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3613 -4.0040 1.8686 6.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1292 -115.1353 -118.0831 3.3123 -4.6680 11.7850

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