GENERAL INFO

Title: 000230870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154198
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: -915.834435651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2489 1.0542 -2.1781 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8865 -103.5600 -106.7508 -8.7510 19.7129 3.9632

JOB |

Energies

Energy Value Units
SCF Done: -915.834453039 Eh
Zero-point correction 0.241076 Eh
Thermal correction to Energy 0.260674 Eh
Thermal correction to Enthalpy 0.261618 Eh
Thermal correction to Gibbs Free Energy 0.190052 Eh
Sum of electronic and zero-point Energies -915.593377 Eh
Sum of electronic and thermal Energies -915.573779 Eh
Sum of electronic and thermal Enthalpies -915.572835 Eh
Sum of electronic and thermal Free Energies -915.644401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 -1.3074 -2.0121 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4499 -103.1567 -105.8902 -12.6415 -17.6046 -3.1595

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