GENERAL INFO

Title: 000291275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -727.043911754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8155 -0.9548 1.8768 2.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1517 -84.9575 -100.6184 -0.5427 0.5114 0.2656

JOB |

Energies

Energy Value Units
SCF Done: -727.043929878 Eh
Zero-point correction 0.283256 Eh
Thermal correction to Energy 0.300336 Eh
Thermal correction to Enthalpy 0.301280 Eh
Thermal correction to Gibbs Free Energy 0.235371 Eh
Sum of electronic and zero-point Energies -726.760674 Eh
Sum of electronic and thermal Energies -726.743594 Eh
Sum of electronic and thermal Enthalpies -726.742650 Eh
Sum of electronic and thermal Free Energies -726.808559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 -1.0235 1.8453 2.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8834 -85.0474 -100.6943 -0.4429 0.1910 0.8990

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