GENERAL INFO

Title: 000152922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -741.660151649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0232 -0.7683 2.7715 4.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9074 -75.4773 -78.4381 -12.7143 -9.4423 -1.7362

JOB |

Energies

Energy Value Units
SCF Done: -741.660157965 Eh
Zero-point correction 0.205364 Eh
Thermal correction to Energy 0.220263 Eh
Thermal correction to Enthalpy 0.221207 Eh
Thermal correction to Gibbs Free Energy 0.163148 Eh
Sum of electronic and zero-point Energies -741.454794 Eh
Sum of electronic and thermal Energies -741.439895 Eh
Sum of electronic and thermal Enthalpies -741.438951 Eh
Sum of electronic and thermal Free Energies -741.497010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9736 -0.0244 2.9271 4.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8895 -75.8028 -78.0895 -15.0327 5.4812 2.2075

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