GENERAL INFO

Title: 000254534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192601
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: -650.755178263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 3.3433 3.8997 6.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5299 -88.6249 -94.4372 8.5214 4.5216 -1.6115

JOB |

Energies

Energy Value Units
SCF Done: -650.755223747 Eh
Zero-point correction 0.261235 Eh
Thermal correction to Energy 0.274680 Eh
Thermal correction to Enthalpy 0.275624 Eh
Thermal correction to Gibbs Free Energy 0.219686 Eh
Sum of electronic and zero-point Energies -650.493988 Eh
Sum of electronic and thermal Energies -650.480544 Eh
Sum of electronic and thermal Enthalpies -650.479600 Eh
Sum of electronic and thermal Free Energies -650.535538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4945 -4.9525 -0.8905 6.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8348 -91.8272 -90.7182 -10.4751 1.8478 -2.0083

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