GENERAL INFO

Title: 000293108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.613671545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1975 0.7787 -0.8970 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0478 -89.2392 -88.1563 13.6698 -4.1956 0.4326

JOB |

Energies

Energy Value Units
SCF Done: -686.613680089 Eh
Zero-point correction 0.235413 Eh
Thermal correction to Energy 0.249688 Eh
Thermal correction to Enthalpy 0.250632 Eh
Thermal correction to Gibbs Free Energy 0.192808 Eh
Sum of electronic and zero-point Energies -686.378267 Eh
Sum of electronic and thermal Energies -686.363992 Eh
Sum of electronic and thermal Enthalpies -686.363048 Eh
Sum of electronic and thermal Free Energies -686.420872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 -0.6957 0.9589 2.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3902 -89.2756 -88.2343 -13.1237 5.1718 0.5119

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