GENERAL INFO

Title: 000250442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O
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: -653.078777763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 -5.1999 -0.6429 5.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0945 -108.4376 -89.1472 -7.1493 -1.6409 -3.5568

JOB |

Energies

Energy Value Units
SCF Done: -653.078713005 Eh
Zero-point correction 0.307344 Eh
Thermal correction to Energy 0.320605 Eh
Thermal correction to Enthalpy 0.321550 Eh
Thermal correction to Gibbs Free Energy 0.268113 Eh
Sum of electronic and zero-point Energies -652.771369 Eh
Sum of electronic and thermal Energies -652.758108 Eh
Sum of electronic and thermal Enthalpies -652.757163 Eh
Sum of electronic and thermal Free Energies -652.810600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3272 -5.0785 0.2030 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2486 -108.0840 -88.6631 8.7572 -1.1176 1.6238

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