GENERAL INFO

Title: 000278144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.933796272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0005 0.8726 -1.0468 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5682 -97.2728 -92.9470 3.1856 1.0601 -0.0956

JOB |

Energies

Energy Value Units
SCF Done: -651.933781419 Eh
Zero-point correction 0.277599 Eh
Thermal correction to Energy 0.294296 Eh
Thermal correction to Enthalpy 0.295240 Eh
Thermal correction to Gibbs Free Energy 0.232331 Eh
Sum of electronic and zero-point Energies -651.656183 Eh
Sum of electronic and thermal Energies -651.639486 Eh
Sum of electronic and thermal Enthalpies -651.638542 Eh
Sum of electronic and thermal Free Energies -651.701451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0240 -1.0098 0.7758 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2178 -97.3047 -93.1061 -3.5087 -1.3039 -0.7997

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