GENERAL INFO

Title: 000234831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O3
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: -803.473366549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 0.3971 1.3753 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4086 -107.9191 -104.4199 -1.3886 -5.3575 -0.3325

JOB |

Energies

Energy Value Units
SCF Done: -803.473323314 Eh
Zero-point correction 0.309398 Eh
Thermal correction to Energy 0.328753 Eh
Thermal correction to Enthalpy 0.329697 Eh
Thermal correction to Gibbs Free Energy 0.262332 Eh
Sum of electronic and zero-point Energies -803.163925 Eh
Sum of electronic and thermal Energies -803.144571 Eh
Sum of electronic and thermal Enthalpies -803.143626 Eh
Sum of electronic and thermal Free Energies -803.210991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7910 0.4481 -1.3228 1.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0240 -108.1183 -104.7592 1.5025 -5.1230 0.4273

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