GENERAL INFO

Title: 000295063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185766
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: -651.971591026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1863 -4.5816 -0.3687 4.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8023 -87.5195 -95.3019 -4.0941 -0.9825 1.7086

JOB |

Energies

Energy Value Units
SCF Done: -651.971589272 Eh
Zero-point correction 0.280026 Eh
Thermal correction to Energy 0.296242 Eh
Thermal correction to Enthalpy 0.297186 Eh
Thermal correction to Gibbs Free Energy 0.235507 Eh
Sum of electronic and zero-point Energies -651.691563 Eh
Sum of electronic and thermal Energies -651.675348 Eh
Sum of electronic and thermal Enthalpies -651.674404 Eh
Sum of electronic and thermal Free Energies -651.736082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2382 4.5723 -0.3075 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0995 -88.3150 -95.3357 -3.1897 0.9536 -1.6305

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