GENERAL INFO

Title: 000097766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -878.586377838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1858 6.6497 2.1070 8.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9818 -104.7762 -115.6307 -5.4095 -2.4720 3.4069

JOB |

Energies

Energy Value Units
SCF Done: -878.586360898 Eh
Zero-point correction 0.231338 Eh
Thermal correction to Energy 0.247688 Eh
Thermal correction to Enthalpy 0.248632 Eh
Thermal correction to Gibbs Free Energy 0.186191 Eh
Sum of electronic and zero-point Energies -878.355023 Eh
Sum of electronic and thermal Energies -878.338673 Eh
Sum of electronic and thermal Enthalpies -878.337728 Eh
Sum of electronic and thermal Free Energies -878.400170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5153 6.7668 -0.0057 8.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9410 -103.6902 -116.6354 4.9769 -0.2206 -0.0958

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