GENERAL INFO

Title: 000189062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -837.348884580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 -0.2142 -2.3183 2.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2320 -94.8081 -75.5883 -2.6988 3.8348 6.0515

JOB |

Energies

Energy Value Units
SCF Done: -837.348979354 Eh
Zero-point correction 0.187172 Eh
Thermal correction to Energy 0.202729 Eh
Thermal correction to Enthalpy 0.203673 Eh
Thermal correction to Gibbs Free Energy 0.142864 Eh
Sum of electronic and zero-point Energies -837.161807 Eh
Sum of electronic and thermal Energies -837.146250 Eh
Sum of electronic and thermal Enthalpies -837.145306 Eh
Sum of electronic and thermal Free Energies -837.206115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4537 -2.1760 -0.7177 2.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8209 -73.8373 -95.5880 -1.3230 2.7385 3.5516

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