GENERAL INFO

Title: 000073563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43648
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: -741.650909201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5821 0.7663 2.3560 4.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1361 -81.3581 -73.3376 9.8284 -3.0908 4.5819

JOB |

Energies

Energy Value Units
SCF Done: -741.650896192 Eh
Zero-point correction 0.206039 Eh
Thermal correction to Energy 0.220431 Eh
Thermal correction to Enthalpy 0.221375 Eh
Thermal correction to Gibbs Free Energy 0.163649 Eh
Sum of electronic and zero-point Energies -741.444858 Eh
Sum of electronic and thermal Energies -741.430465 Eh
Sum of electronic and thermal Enthalpies -741.429521 Eh
Sum of electronic and thermal Free Energies -741.487247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8231 -0.8546 1.9036 4.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1687 -78.0440 -76.1722 7.3522 6.7199 -5.8534

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