GENERAL INFO

Title: 000294243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190145
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: -799.840198219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4709 0.1130 -0.0036 4.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2858 -77.2261 -100.9998 2.4108 0.3217 -0.0445

JOB |

Energies

Energy Value Units
SCF Done: -799.840192671 Eh
Zero-point correction 0.244061 Eh
Thermal correction to Energy 0.260669 Eh
Thermal correction to Enthalpy 0.261613 Eh
Thermal correction to Gibbs Free Energy 0.198269 Eh
Sum of electronic and zero-point Energies -799.596132 Eh
Sum of electronic and thermal Energies -799.579523 Eh
Sum of electronic and thermal Enthalpies -799.578579 Eh
Sum of electronic and thermal Free Energies -799.641924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4708 -0.1187 -0.0034 4.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7931 -77.0486 -101.0009 -1.0089 0.0087 -0.0207

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