GENERAL INFO

Title: 000278142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177192
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: -653.146316210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6918 1.0381 0.1144 4.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8095 -96.8404 -96.9257 2.3636 1.4638 -4.2375

JOB |

Energies

Energy Value Units
SCF Done: -653.146285755 Eh
Zero-point correction 0.300732 Eh
Thermal correction to Energy 0.316876 Eh
Thermal correction to Enthalpy 0.317821 Eh
Thermal correction to Gibbs Free Energy 0.256577 Eh
Sum of electronic and zero-point Energies -652.845554 Eh
Sum of electronic and thermal Energies -652.829409 Eh
Sum of electronic and thermal Enthalpies -652.828465 Eh
Sum of electronic and thermal Free Energies -652.889709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6906 1.0291 0.2090 4.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8083 -95.9228 -97.9350 2.4033 1.7830 -4.0793

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