GENERAL INFO

Title: 000252255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O
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: -574.591996438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2314 1.4413 1.9136 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4880 -80.0640 -75.8549 6.6096 1.6672 0.4050

JOB |

Energies

Energy Value Units
SCF Done: -574.591972841 Eh
Zero-point correction 0.244928 Eh
Thermal correction to Energy 0.258843 Eh
Thermal correction to Enthalpy 0.259788 Eh
Thermal correction to Gibbs Free Energy 0.203505 Eh
Sum of electronic and zero-point Energies -574.347045 Eh
Sum of electronic and thermal Energies -574.333129 Eh
Sum of electronic and thermal Enthalpies -574.332185 Eh
Sum of electronic and thermal Free Energies -574.388468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3566 -2.8578 -0.8428 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2030 -72.4588 -80.8767 5.5515 5.2534 1.3665

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