GENERAL INFO

Title: 000227975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O6
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: -837.422342574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2045 0.0814 -0.0150 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4843 -95.0345 -93.0081 10.8060 -4.7004 1.1614

JOB |

Energies

Energy Value Units
SCF Done: -837.422350195 Eh
Zero-point correction 0.188386 Eh
Thermal correction to Energy 0.204090 Eh
Thermal correction to Enthalpy 0.205034 Eh
Thermal correction to Gibbs Free Energy 0.144095 Eh
Sum of electronic and zero-point Energies -837.233964 Eh
Sum of electronic and thermal Energies -837.218261 Eh
Sum of electronic and thermal Enthalpies -837.217316 Eh
Sum of electronic and thermal Free Energies -837.278255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2054 0.0354 0.0127 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8017 -95.2196 -92.4747 11.7312 0.0443 -0.0502

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