GENERAL INFO

Title: 000048409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.561557221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3605 0.4678 -1.1683 1.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2073 -111.6341 -120.7666 -3.7969 -1.5854 -0.3343

JOB |

Energies

Energy Value Units
SCF Done: -879.561507503 Eh
Zero-point correction 0.322510 Eh
Thermal correction to Energy 0.341714 Eh
Thermal correction to Enthalpy 0.342658 Eh
Thermal correction to Gibbs Free Energy 0.274970 Eh
Sum of electronic and zero-point Energies -879.238998 Eh
Sum of electronic and thermal Energies -879.219794 Eh
Sum of electronic and thermal Enthalpies -879.218850 Eh
Sum of electronic and thermal Free Energies -879.286538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3998 -0.4387 -1.1323 1.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5065 -112.2685 -120.8395 -3.9359 1.8970 -0.1950

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