GENERAL INFO

Title: 000274999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169570
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: -761.723670768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9127 -3.7041 -1.2612 4.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0821 -95.4639 -96.2733 7.6186 1.4500 1.2740

JOB |

Energies

Energy Value Units
SCF Done: -761.723677378 Eh
Zero-point correction 0.234984 Eh
Thermal correction to Energy 0.251636 Eh
Thermal correction to Enthalpy 0.252580 Eh
Thermal correction to Gibbs Free Energy 0.187474 Eh
Sum of electronic and zero-point Energies -761.488693 Eh
Sum of electronic and thermal Energies -761.472041 Eh
Sum of electronic and thermal Enthalpies -761.471097 Eh
Sum of electronic and thermal Free Energies -761.536203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7926 -3.2488 2.2272 4.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5161 -97.4667 -96.8940 -6.7110 1.4548 0.3242

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