GENERAL INFO

Title: 000295065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185767
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: -651.975638520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9256 -4.8234 -0.4573 4.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1370 -86.5279 -95.2473 -4.7417 -0.1195 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -651.975623319 Eh
Zero-point correction 0.279249 Eh
Thermal correction to Energy 0.295756 Eh
Thermal correction to Enthalpy 0.296700 Eh
Thermal correction to Gibbs Free Energy 0.234654 Eh
Sum of electronic and zero-point Energies -651.696374 Eh
Sum of electronic and thermal Energies -651.679867 Eh
Sum of electronic and thermal Enthalpies -651.678923 Eh
Sum of electronic and thermal Free Energies -651.740969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9110 -4.8092 0.6112 4.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4215 -87.2502 -95.2482 4.0140 -0.2081 -0.2355

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