GENERAL INFO

Title: 000292823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.863560812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0851 3.2094 -1.0143 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1511 -109.5250 -103.8919 7.2332 4.4913 2.7861

JOB |

Energies

Energy Value Units
SCF Done: -799.863569443 Eh
Zero-point correction 0.245642 Eh
Thermal correction to Energy 0.261426 Eh
Thermal correction to Enthalpy 0.262370 Eh
Thermal correction to Gibbs Free Energy 0.200427 Eh
Sum of electronic and zero-point Energies -799.617927 Eh
Sum of electronic and thermal Energies -799.602144 Eh
Sum of electronic and thermal Enthalpies -799.601200 Eh
Sum of electronic and thermal Free Energies -799.663143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2266 3.0713 1.0020 4.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7309 -108.6925 -104.3051 -9.0491 3.1602 -2.8303

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