GENERAL INFO

Title: 000006613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -783.089052746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3185 0.8787 -1.0815 4.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1952 -100.4706 -91.2412 -3.0350 5.0103 -2.9478

JOB |

Energies

Energy Value Units
SCF Done: -783.089092412 Eh
Zero-point correction 0.261402 Eh
Thermal correction to Energy 0.279059 Eh
Thermal correction to Enthalpy 0.280003 Eh
Thermal correction to Gibbs Free Energy 0.214592 Eh
Sum of electronic and zero-point Energies -782.827690 Eh
Sum of electronic and thermal Energies -782.810033 Eh
Sum of electronic and thermal Enthalpies -782.809089 Eh
Sum of electronic and thermal Free Energies -782.874501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2749 0.8530 1.2603 4.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6377 -100.7003 -91.3968 3.1674 4.6986 2.5534

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