GENERAL INFO

Title: 000297372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O6
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: -915.899511446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 3.7288 0.4858 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7757 -93.9533 -106.4629 6.3068 0.8170 2.9968

JOB |

Energies

Energy Value Units
SCF Done: -915.899498047 Eh
Zero-point correction 0.243643 Eh
Thermal correction to Energy 0.261638 Eh
Thermal correction to Enthalpy 0.262582 Eh
Thermal correction to Gibbs Free Energy 0.195187 Eh
Sum of electronic and zero-point Energies -915.655855 Eh
Sum of electronic and thermal Energies -915.637860 Eh
Sum of electronic and thermal Enthalpies -915.636916 Eh
Sum of electronic and thermal Free Energies -915.704311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3885 3.7287 -0.3472 3.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8190 -95.1987 -106.7229 -6.4071 1.4545 -1.8643

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