GENERAL INFO

Title: 000270951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169470
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: -651.969688130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5640 3.1384 -2.1588 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9572 -92.2093 -89.6226 -1.2469 5.2927 -4.8396

JOB |

Energies

Energy Value Units
SCF Done: -651.969638054 Eh
Zero-point correction 0.279936 Eh
Thermal correction to Energy 0.295539 Eh
Thermal correction to Enthalpy 0.296483 Eh
Thermal correction to Gibbs Free Energy 0.235385 Eh
Sum of electronic and zero-point Energies -651.689702 Eh
Sum of electronic and thermal Energies -651.674099 Eh
Sum of electronic and thermal Enthalpies -651.673155 Eh
Sum of electronic and thermal Free Energies -651.734253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6272 3.4032 -1.6510 4.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4815 -90.7963 -91.0180 -1.1280 5.0638 -4.9667

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