GENERAL INFO

Title: 000297096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.191310874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 0.8932 4.8648 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9948 -115.7187 -107.7424 -8.8383 14.0414 -3.8457

JOB |

Energies

Energy Value Units
SCF Done: -876.191290800 Eh
Zero-point correction 0.273824 Eh
Thermal correction to Energy 0.290019 Eh
Thermal correction to Enthalpy 0.290963 Eh
Thermal correction to Gibbs Free Energy 0.228746 Eh
Sum of electronic and zero-point Energies -875.917467 Eh
Sum of electronic and thermal Energies -875.901272 Eh
Sum of electronic and thermal Enthalpies -875.900328 Eh
Sum of electronic and thermal Free Energies -875.962545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9497 2.1679 -4.4084 5.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8839 -117.1451 -107.3152 2.9092 16.6592 -0.1069

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