GENERAL INFO

Title: 000264242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -801.033620542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 1.8077 0.6034 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7400 -94.4156 -104.8736 -4.2760 7.3272 -7.8891

JOB |

Energies

Energy Value Units
SCF Done: -801.033600687 Eh
Zero-point correction 0.264882 Eh
Thermal correction to Energy 0.282490 Eh
Thermal correction to Enthalpy 0.283434 Eh
Thermal correction to Gibbs Free Energy 0.216231 Eh
Sum of electronic and zero-point Energies -800.768719 Eh
Sum of electronic and thermal Energies -800.751111 Eh
Sum of electronic and thermal Enthalpies -800.750167 Eh
Sum of electronic and thermal Free Energies -800.817370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 1.3708 -1.3213 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1435 -90.1276 -109.0297 6.7344 5.1898 1.2823

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