GENERAL INFO

Title: 000257318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O4
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: -839.369514881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 0.1418 1.2754 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7253 -111.8988 -107.5088 -0.6484 4.4693 6.6824

JOB |

Energies

Energy Value Units
SCF Done: -839.369512645 Eh
Zero-point correction 0.287282 Eh
Thermal correction to Energy 0.305978 Eh
Thermal correction to Enthalpy 0.306922 Eh
Thermal correction to Gibbs Free Energy 0.238234 Eh
Sum of electronic and zero-point Energies -839.082230 Eh
Sum of electronic and thermal Energies -839.063535 Eh
Sum of electronic and thermal Enthalpies -839.062591 Eh
Sum of electronic and thermal Free Energies -839.131279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6805 0.4215 1.2892 2.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9077 -110.7024 -108.8777 -0.2763 5.2670 6.3971

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