GENERAL INFO

Title: 000072608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.745516757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1547 -5.3911 -2.5268 7.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2274 -129.9375 -107.7435 11.5224 -1.6260 -2.5858

JOB |

Energies

Energy Value Units
SCF Done: -879.745417298 Eh
Zero-point correction 0.253165 Eh
Thermal correction to Energy 0.271018 Eh
Thermal correction to Enthalpy 0.271962 Eh
Thermal correction to Gibbs Free Energy 0.205905 Eh
Sum of electronic and zero-point Energies -879.492252 Eh
Sum of electronic and thermal Energies -879.474399 Eh
Sum of electronic and thermal Enthalpies -879.473455 Eh
Sum of electronic and thermal Free Energies -879.539513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8296 -5.3785 -0.6744 7.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2080 -125.5118 -108.2055 16.8801 -7.0431 4.3641

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