GENERAL INFO

Title: 000048154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -803.485565067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2713 1.5459 -0.2026 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7416 -106.1451 -112.3088 6.7864 -1.6646 -1.5735

JOB |

Energies

Energy Value Units
SCF Done: -803.485548792 Eh
Zero-point correction 0.310713 Eh
Thermal correction to Energy 0.329609 Eh
Thermal correction to Enthalpy 0.330553 Eh
Thermal correction to Gibbs Free Energy 0.261981 Eh
Sum of electronic and zero-point Energies -803.174836 Eh
Sum of electronic and thermal Energies -803.155940 Eh
Sum of electronic and thermal Enthalpies -803.154995 Eh
Sum of electronic and thermal Free Energies -803.223568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 1.5658 0.1803 1.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5976 -107.2112 -112.5488 -6.8045 -1.1175 0.8569

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