GENERAL INFO

Title: 000069169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -914.720277290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6690 1.6545 -1.0993 2.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5989 -101.4594 -110.7410 3.8242 -7.9240 -10.9964

JOB |

Energies

Energy Value Units
SCF Done: -914.720254556 Eh
Zero-point correction 0.218004 Eh
Thermal correction to Energy 0.237292 Eh
Thermal correction to Enthalpy 0.238236 Eh
Thermal correction to Gibbs Free Energy 0.166082 Eh
Sum of electronic and zero-point Energies -914.502250 Eh
Sum of electronic and thermal Energies -914.482963 Eh
Sum of electronic and thermal Enthalpies -914.482019 Eh
Sum of electronic and thermal Free Energies -914.554172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9552 1.7170 0.7306 2.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7563 -94.6286 -115.3575 -8.9312 -4.2126 8.6826

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