GENERAL INFO

Title: 000219662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O7
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: -800.720834340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9400 -1.3934 2.6519 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1530 -77.6776 -86.5558 0.0810 -4.9833 -1.0846

JOB |

Energies

Energy Value Units
SCF Done: -800.720769193 Eh
Zero-point correction 0.218990 Eh
Thermal correction to Energy 0.235310 Eh
Thermal correction to Enthalpy 0.236254 Eh
Thermal correction to Gibbs Free Energy 0.174274 Eh
Sum of electronic and zero-point Energies -800.501779 Eh
Sum of electronic and thermal Energies -800.485459 Eh
Sum of electronic and thermal Enthalpies -800.484515 Eh
Sum of electronic and thermal Free Energies -800.546496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8946 2.4034 1.8117 3.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9138 -86.3252 -77.8512 -5.1331 -0.9926 -0.4288

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