GENERAL INFO

Title: 000226505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.565819788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5042 -2.6778 -2.4411 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1407 -112.6959 -114.1451 15.8627 13.5475 3.1394

JOB |

Energies

Energy Value Units
SCF Done: -878.565810518 Eh
Zero-point correction 0.230852 Eh
Thermal correction to Energy 0.247868 Eh
Thermal correction to Enthalpy 0.248812 Eh
Thermal correction to Gibbs Free Energy 0.183656 Eh
Sum of electronic and zero-point Energies -878.334958 Eh
Sum of electronic and thermal Energies -878.317943 Eh
Sum of electronic and thermal Enthalpies -878.316999 Eh
Sum of electronic and thermal Free Energies -878.382154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3974 -3.6354 0.0995 3.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9759 -111.0255 -116.6164 -19.8185 0.0301 -0.1144

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