GENERAL INFO

Title: 000181178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106316
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: -839.316254237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8044 -1.6181 0.1006 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5981 -112.5076 -104.4166 -8.5714 2.6445 -3.8052

JOB |

Energies

Energy Value Units
SCF Done: -839.316260894 Eh
Zero-point correction 0.284942 Eh
Thermal correction to Energy 0.303519 Eh
Thermal correction to Enthalpy 0.304463 Eh
Thermal correction to Gibbs Free Energy 0.237652 Eh
Sum of electronic and zero-point Energies -839.031319 Eh
Sum of electronic and thermal Energies -839.012742 Eh
Sum of electronic and thermal Enthalpies -839.011798 Eh
Sum of electronic and thermal Free Energies -839.078609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8090 1.6055 0.1576 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8381 -112.2290 -104.6640 -8.7580 -2.4931 3.7464

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