GENERAL INFO

Title: 000218250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129608
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: -688.784192244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1068 4.5229 -0.6745 5.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4077 -90.4247 -99.8989 -6.1505 1.3142 -0.8135

JOB |

Energies

Energy Value Units
SCF Done: -688.784143932 Eh
Zero-point correction 0.263340 Eh
Thermal correction to Energy 0.279191 Eh
Thermal correction to Enthalpy 0.280135 Eh
Thermal correction to Gibbs Free Energy 0.216760 Eh
Sum of electronic and zero-point Energies -688.520804 Eh
Sum of electronic and thermal Energies -688.504953 Eh
Sum of electronic and thermal Enthalpies -688.504009 Eh
Sum of electronic and thermal Free Energies -688.567384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1057 -4.5736 0.0058 5.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9241 -91.2334 -99.9404 6.6100 -0.0305 0.0549

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