GENERAL INFO

Title: 000081876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 5
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: -915.671879858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4743 -2.5817 1.3097 4.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1128 -119.0349 -103.9558 -3.6244 -7.2188 5.1701

JOB |

Energies

Energy Value Units
SCF Done: -915.671930677 Eh
Zero-point correction 0.229609 Eh
Thermal correction to Energy 0.246424 Eh
Thermal correction to Enthalpy 0.247368 Eh
Thermal correction to Gibbs Free Energy 0.185060 Eh
Sum of electronic and zero-point Energies -915.442322 Eh
Sum of electronic and thermal Energies -915.425507 Eh
Sum of electronic and thermal Enthalpies -915.424562 Eh
Sum of electronic and thermal Free Energies -915.486871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5216 -2.6804 -0.9273 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3139 -115.5531 -108.7895 3.7464 -5.0806 -8.3609

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