GENERAL INFO

Title: 000251722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.433366768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3624 1.5665 -0.0407 2.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6569 -105.2759 -108.1623 -1.3125 0.1710 -0.2298

JOB |

Energies

Energy Value Units
SCF Done: -803.433366148 Eh
Zero-point correction 0.227945 Eh
Thermal correction to Energy 0.243945 Eh
Thermal correction to Enthalpy 0.244890 Eh
Thermal correction to Gibbs Free Energy 0.181989 Eh
Sum of electronic and zero-point Energies -803.205421 Eh
Sum of electronic and thermal Energies -803.189421 Eh
Sum of electronic and thermal Enthalpies -803.188477 Eh
Sum of electronic and thermal Free Energies -803.251377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3607 1.5686 -0.0035 2.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1014 -105.2908 -108.1714 -1.6688 -0.0494 -0.0936

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