GENERAL INFO

Title: 000124062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -877.409700818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2182 -1.0897 0.0020 2.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8183 -113.2900 -111.4065 0.0602 -0.0146 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -877.409700055 Eh
Zero-point correction 0.210706 Eh
Thermal correction to Energy 0.226242 Eh
Thermal correction to Enthalpy 0.227186 Eh
Thermal correction to Gibbs Free Energy 0.168228 Eh
Sum of electronic and zero-point Energies -877.198994 Eh
Sum of electronic and thermal Energies -877.183458 Eh
Sum of electronic and thermal Enthalpies -877.182514 Eh
Sum of electronic and thermal Free Energies -877.241472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2067 1.1129 0.0021 2.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3052 -113.2322 -111.4065 0.2551 -0.0223 -0.0114

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