GENERAL INFO

Title: 000096814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 3
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: -801.055915625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0287 0.4359 -3.6173 4.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1329 -105.9421 -98.4485 2.2615 -4.3617 6.1641

JOB |

Energies

Energy Value Units
SCF Done: -801.055854702 Eh
Zero-point correction 0.266006 Eh
Thermal correction to Energy 0.282678 Eh
Thermal correction to Enthalpy 0.283622 Eh
Thermal correction to Gibbs Free Energy 0.219903 Eh
Sum of electronic and zero-point Energies -800.789848 Eh
Sum of electronic and thermal Energies -800.773177 Eh
Sum of electronic and thermal Enthalpies -800.772233 Eh
Sum of electronic and thermal Free Energies -800.835951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6820 0.7161 -3.7477 4.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2017 -102.8655 -101.4112 -1.2824 3.7130 -8.0841

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