GENERAL INFO

Title: 000102227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 12
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: -1365.66075670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1745 0.0049 -0.0014 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1608 -109.8670 -149.1614 0.0150 0.0097 4.7825

JOB |

Energies

Energy Value Units
SCF Done: -1365.66074864 Eh
Zero-point correction 0.247077 Eh
Thermal correction to Energy 0.270596 Eh
Thermal correction to Enthalpy 0.271540 Eh
Thermal correction to Gibbs Free Energy 0.192310 Eh
Sum of electronic and zero-point Energies -1365.413672 Eh
Sum of electronic and thermal Energies -1365.390153 Eh
Sum of electronic and thermal Enthalpies -1365.389209 Eh
Sum of electronic and thermal Free Energies -1365.468438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -5.1741 0.0000 5.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5467 -131.2469 -149.4834 0.0341 -3.1805 -0.0061

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