GENERAL INFO

Title: 000284210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -689.065312029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7585 0.1695 -1.3062 5.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3191 -87.7586 -89.1671 -4.7273 -5.0311 -2.1280

JOB |

Energies

Energy Value Units
SCF Done: -689.065327625 Eh
Zero-point correction 0.282493 Eh
Thermal correction to Energy 0.297460 Eh
Thermal correction to Enthalpy 0.298404 Eh
Thermal correction to Gibbs Free Energy 0.240281 Eh
Sum of electronic and zero-point Energies -688.782835 Eh
Sum of electronic and thermal Energies -688.767867 Eh
Sum of electronic and thermal Enthalpies -688.766923 Eh
Sum of electronic and thermal Free Energies -688.825046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7738 -0.6588 1.0618 5.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8272 -88.9412 -89.5785 5.4214 4.2603 -2.6848

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