GENERAL INFO

Title: 000277628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173328
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: -803.480568509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 1.2245 1.2766 1.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2286 -99.9079 -109.8098 2.5276 3.2088 2.6406

JOB |

Energies

Energy Value Units
SCF Done: -803.480583479 Eh
Zero-point correction 0.309885 Eh
Thermal correction to Energy 0.328272 Eh
Thermal correction to Enthalpy 0.329216 Eh
Thermal correction to Gibbs Free Energy 0.263112 Eh
Sum of electronic and zero-point Energies -803.170698 Eh
Sum of electronic and thermal Energies -803.152311 Eh
Sum of electronic and thermal Enthalpies -803.151367 Eh
Sum of electronic and thermal Free Energies -803.217472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 1.2372 -1.2338 1.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7085 -100.2110 -110.1083 -3.3279 3.3287 -2.0121

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