GENERAL INFO

Title: 000050848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 4
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: -839.196153435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8667 3.7399 -0.4781 4.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0188 -94.7456 -101.1916 -7.3825 -17.3440 0.7684

JOB |

Energies

Energy Value Units
SCF Done: -839.196209073 Eh
Zero-point correction 0.284456 Eh
Thermal correction to Energy 0.304142 Eh
Thermal correction to Enthalpy 0.305086 Eh
Thermal correction to Gibbs Free Energy 0.235409 Eh
Sum of electronic and zero-point Energies -838.911753 Eh
Sum of electronic and thermal Energies -838.892067 Eh
Sum of electronic and thermal Enthalpies -838.891123 Eh
Sum of electronic and thermal Free Energies -838.960800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0088 3.6625 0.4995 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1535 -95.2101 -103.2406 5.4704 -16.3112 -0.3830

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