GENERAL INFO

Title: 000051360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -992.025021409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2629 1.7379 1.0496 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5243 -92.0978 -122.4181 3.5259 3.7143 -6.4094

JOB |

Energies

Energy Value Units
SCF Done: -992.025015608 Eh
Zero-point correction 0.254008 Eh
Thermal correction to Energy 0.274433 Eh
Thermal correction to Enthalpy 0.275377 Eh
Thermal correction to Gibbs Free Energy 0.204454 Eh
Sum of electronic and zero-point Energies -991.771008 Eh
Sum of electronic and thermal Energies -991.750583 Eh
Sum of electronic and thermal Enthalpies -991.749638 Eh
Sum of electronic and thermal Free Energies -991.820562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3620 1.4912 -1.1138 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3296 -90.6168 -122.6871 -2.6210 4.4200 2.0637

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