GENERAL INFO

Title: 000294280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.725835438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 -0.7604 0.3966 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9970 -85.2928 -87.7264 -2.9398 1.1583 2.0827

JOB |

Energies

Energy Value Units
SCF Done: -650.725847759 Eh
Zero-point correction 0.259082 Eh
Thermal correction to Energy 0.273551 Eh
Thermal correction to Enthalpy 0.274495 Eh
Thermal correction to Gibbs Free Energy 0.215304 Eh
Sum of electronic and zero-point Energies -650.466766 Eh
Sum of electronic and thermal Energies -650.452297 Eh
Sum of electronic and thermal Enthalpies -650.451353 Eh
Sum of electronic and thermal Free Energies -650.510544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 -0.7927 -0.1337 1.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4609 -85.7927 -86.6340 3.4662 1.3639 -1.7615

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