GENERAL INFO

Title: 000091675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58941
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: -876.364824351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0754 3.7343 -1.6160 5.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1928 -111.9527 -100.4300 4.4445 -8.4434 5.5757

JOB |

Energies

Energy Value Units
SCF Done: -876.364819794 Eh
Zero-point correction 0.279753 Eh
Thermal correction to Energy 0.298809 Eh
Thermal correction to Enthalpy 0.299754 Eh
Thermal correction to Gibbs Free Energy 0.227844 Eh
Sum of electronic and zero-point Energies -876.085066 Eh
Sum of electronic and thermal Energies -876.066010 Eh
Sum of electronic and thermal Enthalpies -876.065066 Eh
Sum of electronic and thermal Free Energies -876.136976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4877 -4.1109 1.7125 5.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3597 -112.2785 -100.9519 -1.0219 7.6792 7.2001

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