GENERAL INFO

Title: 000280949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.780270460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3403 -3.9689 0.1518 3.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6873 -94.1352 -98.0921 5.7904 2.8411 -1.3091

JOB |

Energies

Energy Value Units
SCF Done: -688.780252178 Eh
Zero-point correction 0.266356 Eh
Thermal correction to Energy 0.280795 Eh
Thermal correction to Enthalpy 0.281739 Eh
Thermal correction to Gibbs Free Energy 0.222655 Eh
Sum of electronic and zero-point Energies -688.513896 Eh
Sum of electronic and thermal Energies -688.499458 Eh
Sum of electronic and thermal Enthalpies -688.498513 Eh
Sum of electronic and thermal Free Energies -688.557597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3937 3.9029 0.7090 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6881 -94.0808 -98.5739 -4.0894 -3.8528 -0.7295

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