GENERAL INFO

Title: 000225877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134291
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: -878.565403439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 -1.3744 1.4996 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3913 -106.1496 -103.0924 3.2619 -3.5106 5.8675

JOB |

Energies

Energy Value Units
SCF Done: -878.565392612 Eh
Zero-point correction 0.234031 Eh
Thermal correction to Energy 0.249806 Eh
Thermal correction to Enthalpy 0.250750 Eh
Thermal correction to Gibbs Free Energy 0.187879 Eh
Sum of electronic and zero-point Energies -878.331361 Eh
Sum of electronic and thermal Energies -878.315587 Eh
Sum of electronic and thermal Enthalpies -878.314643 Eh
Sum of electronic and thermal Free Energies -878.377514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3842 0.5647 -1.9385 2.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9344 -98.7763 -110.7783 1.0900 -4.1345 1.5572

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