GENERAL INFO

Title: 000206671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123925
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: -799.820186562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4070 -3.5201 0.7389 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9680 -94.9348 -98.8197 5.4960 -0.3909 -3.9718

JOB |

Energies

Energy Value Units
SCF Done: -799.820200396 Eh
Zero-point correction 0.244884 Eh
Thermal correction to Energy 0.260665 Eh
Thermal correction to Enthalpy 0.261609 Eh
Thermal correction to Gibbs Free Energy 0.198893 Eh
Sum of electronic and zero-point Energies -799.575316 Eh
Sum of electronic and thermal Energies -799.559535 Eh
Sum of electronic and thermal Enthalpies -799.558591 Eh
Sum of electronic and thermal Free Energies -799.621307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3639 -3.5662 0.5825 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6026 -95.1872 -99.1767 5.4207 -0.1623 -3.6796

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