GENERAL INFO

Title: 000220267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133587
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: -761.711979513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8071 -2.7567 2.5572 6.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1552 -94.1431 -94.3523 4.8022 -9.7769 3.5594

JOB |

Energies

Energy Value Units
SCF Done: -761.712026484 Eh
Zero-point correction 0.237109 Eh
Thermal correction to Energy 0.253167 Eh
Thermal correction to Enthalpy 0.254111 Eh
Thermal correction to Gibbs Free Energy 0.191733 Eh
Sum of electronic and zero-point Energies -761.474918 Eh
Sum of electronic and thermal Energies -761.458860 Eh
Sum of electronic and thermal Enthalpies -761.457916 Eh
Sum of electronic and thermal Free Energies -761.520294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0408 3.3564 0.3154 6.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9010 -99.3281 -90.5976 10.5233 4.0432 -0.7869

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