GENERAL INFO

Title: 000232072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192624
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: -765.187949171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 -1.7632 7.0843 7.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7742 -91.8585 -107.8467 0.0227 0.1408 -7.5171

JOB |

Energies

Energy Value Units
SCF Done: -765.187956186 Eh
Zero-point correction 0.287288 Eh
Thermal correction to Energy 0.306206 Eh
Thermal correction to Enthalpy 0.307150 Eh
Thermal correction to Gibbs Free Energy 0.240211 Eh
Sum of electronic and zero-point Energies -764.900668 Eh
Sum of electronic and thermal Energies -764.881750 Eh
Sum of electronic and thermal Enthalpies -764.880806 Eh
Sum of electronic and thermal Free Energies -764.947745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -3.4229 -6.4484 7.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7743 -88.9434 -110.9553 0.0306 -0.0143 3.0554

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