GENERAL INFO

Title: 000293530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.948445784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6824 -1.3091 -0.9269 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5880 -96.7055 -97.6779 4.2687 -5.0047 -5.9721

JOB |

Energies

Energy Value Units
SCF Done: -689.948451370 Eh
Zero-point correction 0.286248 Eh
Thermal correction to Energy 0.302298 Eh
Thermal correction to Enthalpy 0.303242 Eh
Thermal correction to Gibbs Free Energy 0.238204 Eh
Sum of electronic and zero-point Energies -689.662204 Eh
Sum of electronic and thermal Energies -689.646153 Eh
Sum of electronic and thermal Enthalpies -689.645209 Eh
Sum of electronic and thermal Free Energies -689.710247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7014 -1.4754 -0.5732 2.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9494 -99.2891 -95.3137 3.0455 -5.7273 -5.5186

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