GENERAL INFO

Title: 000148503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80181
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: -915.616022513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1341 -0.5699 1.6263 8.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1700 -81.6090 -112.0088 -2.9817 2.3632 -2.7644

JOB |

Energies

Energy Value Units
SCF Done: -915.616001225 Eh
Zero-point correction 0.230112 Eh
Thermal correction to Energy 0.247258 Eh
Thermal correction to Enthalpy 0.248203 Eh
Thermal correction to Gibbs Free Energy 0.184529 Eh
Sum of electronic and zero-point Energies -915.385889 Eh
Sum of electronic and thermal Energies -915.368743 Eh
Sum of electronic and thermal Enthalpies -915.367799 Eh
Sum of electronic and thermal Free Energies -915.431472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9072 -7.1924 -1.4641 8.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5487 -117.5980 -112.0576 14.1319 -4.7604 -0.3037

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