GENERAL INFO

Title: 000272979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.620930578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6509 -0.6386 -1.6305 4.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3163 -93.3039 -96.3249 -17.0507 -0.8082 3.4131

JOB |

Energies

Energy Value Units
SCF Done: -761.620961332 Eh
Zero-point correction 0.234190 Eh
Thermal correction to Energy 0.250032 Eh
Thermal correction to Enthalpy 0.250976 Eh
Thermal correction to Gibbs Free Energy 0.190097 Eh
Sum of electronic and zero-point Energies -761.386771 Eh
Sum of electronic and thermal Energies -761.370929 Eh
Sum of electronic and thermal Enthalpies -761.369985 Eh
Sum of electronic and thermal Free Energies -761.430864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6477 1.0674 1.3983 4.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3805 -91.5823 -97.7114 16.4123 -4.0751 2.2253

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