GENERAL INFO

Title: 000134822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 7
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: -1108.77681405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1281 -0.9663 -1.8821 4.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9392 -118.5604 -129.0832 -3.6423 -4.5638 4.7798

JOB |

Energies

Energy Value Units
SCF Done: -1108.77680061 Eh
Zero-point correction 0.333765 Eh
Thermal correction to Energy 0.356026 Eh
Thermal correction to Enthalpy 0.356970 Eh
Thermal correction to Gibbs Free Energy 0.280151 Eh
Sum of electronic and zero-point Energies -1108.443036 Eh
Sum of electronic and thermal Energies -1108.420775 Eh
Sum of electronic and thermal Enthalpies -1108.419831 Eh
Sum of electronic and thermal Free Energies -1108.496650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1442 0.9731 1.8432 4.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4138 -118.0308 -129.6780 3.2207 4.2401 4.4015

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