GENERAL INFO

Title: 000006820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -955.152324709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3833 -0.1374 -0.9270 1.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6671 -106.1536 -120.5432 11.1961 -6.9555 2.6055

JOB |

Energies

Energy Value Units
SCF Done: -955.152351134 Eh
Zero-point correction 0.273656 Eh
Thermal correction to Energy 0.292926 Eh
Thermal correction to Enthalpy 0.293870 Eh
Thermal correction to Gibbs Free Energy 0.225521 Eh
Sum of electronic and zero-point Energies -954.878695 Eh
Sum of electronic and thermal Energies -954.859425 Eh
Sum of electronic and thermal Enthalpies -954.858481 Eh
Sum of electronic and thermal Free Energies -954.926830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4123 -0.0095 -0.9246 1.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7542 -104.2034 -120.2914 13.4790 -5.5253 3.7044

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