GENERAL INFO

Title: 000192414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 5
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: -876.473337154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8080 -0.1147 -0.1396 4.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7726 -99.7660 -101.2584 4.8807 -7.3484 -4.1688

JOB |

Energies

Energy Value Units
SCF Done: -876.473378720 Eh
Zero-point correction 0.283114 Eh
Thermal correction to Energy 0.302876 Eh
Thermal correction to Enthalpy 0.303820 Eh
Thermal correction to Gibbs Free Energy 0.233291 Eh
Sum of electronic and zero-point Energies -876.190265 Eh
Sum of electronic and thermal Energies -876.170503 Eh
Sum of electronic and thermal Enthalpies -876.169559 Eh
Sum of electronic and thermal Free Energies -876.240088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7535 0.7303 -0.1412 4.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1578 -101.4023 -100.9701 -6.9882 -7.3133 3.1427

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