GENERAL INFO

Title: 000275045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192221
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: -728.267278782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 -1.4719 -0.0171 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5113 -93.3388 -100.1364 -1.2107 17.7116 -1.1119

JOB |

Energies

Energy Value Units
SCF Done: -728.267252832 Eh
Zero-point correction 0.305997 Eh
Thermal correction to Energy 0.323939 Eh
Thermal correction to Enthalpy 0.324883 Eh
Thermal correction to Gibbs Free Energy 0.260219 Eh
Sum of electronic and zero-point Energies -727.961256 Eh
Sum of electronic and thermal Energies -727.943314 Eh
Sum of electronic and thermal Enthalpies -727.942370 Eh
Sum of electronic and thermal Free Energies -728.007033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -1.4756 0.0333 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8165 -94.3339 -103.7332 0.3216 14.9548 -0.2317

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