GENERAL INFO

Title: 000082313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 6
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: -818.970601254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0494 -4.5111 1.8093 6.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5114 -89.2639 -89.0692 -6.2397 11.1628 0.5120

JOB |

Energies

Energy Value Units
SCF Done: -818.970573542 Eh
Zero-point correction 0.240325 Eh
Thermal correction to Energy 0.256264 Eh
Thermal correction to Enthalpy 0.257208 Eh
Thermal correction to Gibbs Free Energy 0.196915 Eh
Sum of electronic and zero-point Energies -818.730249 Eh
Sum of electronic and thermal Energies -818.714310 Eh
Sum of electronic and thermal Enthalpies -818.713366 Eh
Sum of electronic and thermal Free Energies -818.773659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3523 -5.3563 -0.3095 6.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9582 -85.3359 -89.5862 -9.0385 8.2346 0.1636

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