GENERAL INFO

Title: 000291681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.159273981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 -3.7200 1.8029 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1456 -112.1179 -113.6394 0.3384 -16.8234 1.7192

JOB |

Energies

Energy Value Units
SCF Done: -955.159264109 Eh
Zero-point correction 0.270674 Eh
Thermal correction to Energy 0.290534 Eh
Thermal correction to Enthalpy 0.291478 Eh
Thermal correction to Gibbs Free Energy 0.221358 Eh
Sum of electronic and zero-point Energies -954.888590 Eh
Sum of electronic and thermal Energies -954.868730 Eh
Sum of electronic and thermal Enthalpies -954.867786 Eh
Sum of electronic and thermal Free Energies -954.937906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8554 -3.9256 -1.2177 4.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7572 -112.9129 -114.3702 -3.3009 -15.6224 -1.0763

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