GENERAL INFO

Title: 000226504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.087426445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3001 2.6683 -0.2792 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6231 -80.0668 -104.5046 -10.1048 -1.0332 -1.0501

JOB |

Energies

Energy Value Units
SCF Done: -765.087445774 Eh
Zero-point correction 0.289364 Eh
Thermal correction to Energy 0.306734 Eh
Thermal correction to Enthalpy 0.307678 Eh
Thermal correction to Gibbs Free Energy 0.244622 Eh
Sum of electronic and zero-point Energies -764.798081 Eh
Sum of electronic and thermal Energies -764.780712 Eh
Sum of electronic and thermal Enthalpies -764.779768 Eh
Sum of electronic and thermal Free Energies -764.842824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1214 -2.7531 0.2119 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3053 -81.6487 -104.5039 -10.9025 2.0599 -2.0153

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