GENERAL INFO

Title: 000231214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O4
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: -801.278448746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9293 -1.7753 -0.5959 2.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9535 -96.5390 -104.8162 -3.2284 3.5580 11.6615

JOB |

Energies

Energy Value Units
SCF Done: -801.278408940 Eh
Zero-point correction 0.279677 Eh
Thermal correction to Energy 0.298343 Eh
Thermal correction to Enthalpy 0.299287 Eh
Thermal correction to Gibbs Free Energy 0.232917 Eh
Sum of electronic and zero-point Energies -800.998731 Eh
Sum of electronic and thermal Energies -800.980066 Eh
Sum of electronic and thermal Enthalpies -800.979122 Eh
Sum of electronic and thermal Free Energies -801.045492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8009 -1.9534 0.4123 2.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3106 -95.9720 -106.2056 1.7676 1.6361 -11.4848

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