GENERAL INFO

Title: 000261733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.679145584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5594 -0.0577 0.9361 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6360 -86.1117 -99.6612 0.2659 8.5924 1.3604

JOB |

Energies

Energy Value Units
SCF Done: -725.679134119 Eh
Zero-point correction 0.247795 Eh
Thermal correction to Energy 0.262569 Eh
Thermal correction to Enthalpy 0.263513 Eh
Thermal correction to Gibbs Free Energy 0.206077 Eh
Sum of electronic and zero-point Energies -725.431339 Eh
Sum of electronic and thermal Energies -725.416565 Eh
Sum of electronic and thermal Enthalpies -725.415621 Eh
Sum of electronic and thermal Free Energies -725.473058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.0258 -1.0258 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9072 -85.9251 -103.4687 -0.0996 -9.7987 -0.0132

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