GENERAL INFO

Title: 000277221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174097
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: -879.543770448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6991 0.1586 0.2603 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7594 -116.8464 -122.8643 6.3524 0.2383 1.1360

JOB |

Energies

Energy Value Units
SCF Done: -879.543727661 Eh
Zero-point correction 0.320074 Eh
Thermal correction to Energy 0.340870 Eh
Thermal correction to Enthalpy 0.341815 Eh
Thermal correction to Gibbs Free Energy 0.268711 Eh
Sum of electronic and zero-point Energies -879.223654 Eh
Sum of electronic and thermal Energies -879.202857 Eh
Sum of electronic and thermal Enthalpies -879.201913 Eh
Sum of electronic and thermal Free Energies -879.275017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6965 -0.1359 -0.2907 1.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9001 -117.1174 -122.6243 -6.2549 -0.7592 1.6223

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