GENERAL INFO

Title: 000283086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.507441658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8004 0.2439 1.3426 2.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2738 -129.9833 -110.1780 -6.5598 1.4542 -1.1664

JOB |

Energies

Energy Value Units
SCF Done: -879.507434838 Eh
Zero-point correction 0.325322 Eh
Thermal correction to Energy 0.342603 Eh
Thermal correction to Enthalpy 0.343547 Eh
Thermal correction to Gibbs Free Energy 0.280768 Eh
Sum of electronic and zero-point Energies -879.182113 Eh
Sum of electronic and thermal Energies -879.164832 Eh
Sum of electronic and thermal Enthalpies -879.163888 Eh
Sum of electronic and thermal Free Energies -879.226667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 -0.6035 1.1862 2.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3521 -129.0271 -110.4518 -5.4988 -2.9626 -4.8190

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