GENERAL INFO

Title: 000269408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163634
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: -686.632142624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4939 -1.6758 2.9095 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2267 -87.4110 -93.2139 3.3751 1.7969 -0.8607

JOB |

Energies

Energy Value Units
SCF Done: -686.632139910 Eh
Zero-point correction 0.233838 Eh
Thermal correction to Energy 0.248631 Eh
Thermal correction to Enthalpy 0.249575 Eh
Thermal correction to Gibbs Free Energy 0.191547 Eh
Sum of electronic and zero-point Energies -686.398302 Eh
Sum of electronic and thermal Energies -686.383509 Eh
Sum of electronic and thermal Enthalpies -686.382565 Eh
Sum of electronic and thermal Free Energies -686.440593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3999 0.0946 3.3966 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5338 -89.2691 -92.1881 4.4867 0.3492 3.3397

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