GENERAL INFO

Title: 000296287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O7
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: -799.539617943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6061 -3.7213 -1.3867 4.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4445 -88.3821 -78.6687 -4.8279 0.2884 -7.4703

JOB |

Energies

Energy Value Units
SCF Done: -799.539642233 Eh
Zero-point correction 0.199853 Eh
Thermal correction to Energy 0.213973 Eh
Thermal correction to Enthalpy 0.214917 Eh
Thermal correction to Gibbs Free Energy 0.160082 Eh
Sum of electronic and zero-point Energies -799.339789 Eh
Sum of electronic and thermal Energies -799.325669 Eh
Sum of electronic and thermal Enthalpies -799.324725 Eh
Sum of electronic and thermal Free Energies -799.379560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5118 -3.7985 1.3512 4.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7605 -88.5225 -78.8005 4.5236 -0.2786 7.7861

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