GENERAL INFO

Title: 000088447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -956.307004767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4099 -0.5875 2.8151 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9038 -127.4535 -106.1517 -4.4281 6.0131 0.0946

JOB |

Energies

Energy Value Units
SCF Done: -956.306792482 Eh
Zero-point correction 0.294907 Eh
Thermal correction to Energy 0.314547 Eh
Thermal correction to Enthalpy 0.315491 Eh
Thermal correction to Gibbs Free Energy 0.244927 Eh
Sum of electronic and zero-point Energies -956.011885 Eh
Sum of electronic and thermal Energies -955.992246 Eh
Sum of electronic and thermal Enthalpies -955.991302 Eh
Sum of electronic and thermal Free Energies -956.061865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2955 -1.6201 -2.3936 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8845 -122.1458 -109.4622 9.7285 2.2581 7.4497

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