GENERAL INFO

Title: 000259632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.780385853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 -0.5613 1.8677 2.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1099 -101.7334 -122.2913 -4.3409 -7.3504 -3.1376

JOB |

Energies

Energy Value Units
SCF Done: -879.780361465 Eh
Zero-point correction 0.254232 Eh
Thermal correction to Energy 0.271132 Eh
Thermal correction to Enthalpy 0.272076 Eh
Thermal correction to Gibbs Free Energy 0.207637 Eh
Sum of electronic and zero-point Energies -879.526129 Eh
Sum of electronic and thermal Energies -879.509229 Eh
Sum of electronic and thermal Enthalpies -879.508285 Eh
Sum of electronic and thermal Free Energies -879.572725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9204 -1.8715 -0.4989 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9882 -120.5318 -101.1940 8.5035 -5.9591 3.9325

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