GENERAL INFO

Title: 000251122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O
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: -457.996884558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1689 -2.8826 1.5445 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5739 -67.3141 -60.5722 -1.7391 1.2902 0.7838

JOB |

Energies

Energy Value Units
SCF Done: -457.996832397 Eh
Zero-point correction 0.184745 Eh
Thermal correction to Energy 0.194860 Eh
Thermal correction to Enthalpy 0.195804 Eh
Thermal correction to Gibbs Free Energy 0.149932 Eh
Sum of electronic and zero-point Energies -457.812087 Eh
Sum of electronic and thermal Energies -457.801972 Eh
Sum of electronic and thermal Enthalpies -457.801028 Eh
Sum of electronic and thermal Free Energies -457.846901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8575 -3.0488 1.6285 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3239 -68.1434 -60.7066 -1.0621 1.1624 1.1752

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