GENERAL INFO

Title: 000250558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O2
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: -728.259688757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0216 0.4535 1.0402 6.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2226 -89.2296 -97.2983 -8.0603 11.6761 1.5240

JOB |

Energies

Energy Value Units
SCF Done: -728.259637456 Eh
Zero-point correction 0.304737 Eh
Thermal correction to Energy 0.322622 Eh
Thermal correction to Enthalpy 0.323566 Eh
Thermal correction to Gibbs Free Energy 0.255067 Eh
Sum of electronic and zero-point Energies -727.954900 Eh
Sum of electronic and thermal Energies -727.937015 Eh
Sum of electronic and thermal Enthalpies -727.936071 Eh
Sum of electronic and thermal Free Energies -728.004570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9048 -1.6340 -0.1022 6.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8947 -86.0728 -102.0500 -1.4111 13.2155 -1.9827

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