GENERAL INFO

Title: 000094288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61905
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: -839.371748471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6608 1.1902 1.5551 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8406 -109.4765 -106.9294 -9.7564 -8.8220 0.6270

JOB |

Energies

Energy Value Units
SCF Done: -839.371712321 Eh
Zero-point correction 0.286469 Eh
Thermal correction to Energy 0.304945 Eh
Thermal correction to Enthalpy 0.305889 Eh
Thermal correction to Gibbs Free Energy 0.239823 Eh
Sum of electronic and zero-point Energies -839.085244 Eh
Sum of electronic and thermal Energies -839.066768 Eh
Sum of electronic and thermal Enthalpies -839.065824 Eh
Sum of electronic and thermal Free Energies -839.131890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6902 1.2626 -1.4640 2.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6222 -110.1800 -107.0580 10.1556 -7.5788 -0.6522

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