GENERAL INFO

Title: 000090883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 7
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: -991.045172269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6360 1.6254 -1.9221 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3911 -102.0698 -117.9543 -11.6361 -10.1996 -2.7153

JOB |

Energies

Energy Value Units
SCF Done: -991.045145726 Eh
Zero-point correction 0.244262 Eh
Thermal correction to Energy 0.265131 Eh
Thermal correction to Enthalpy 0.266075 Eh
Thermal correction to Gibbs Free Energy 0.192390 Eh
Sum of electronic and zero-point Energies -990.800884 Eh
Sum of electronic and thermal Energies -990.780015 Eh
Sum of electronic and thermal Enthalpies -990.779071 Eh
Sum of electronic and thermal Free Energies -990.852756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5891 1.6243 1.9865 3.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2255 -104.2831 -123.6379 7.1281 -7.9658 1.6241

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