GENERAL INFO

Title: 000246936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151321
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: -803.429775213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7545 0.1691 -0.5483 0.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3357 -95.5011 -106.6844 14.4016 -6.7377 1.4244

JOB |

Energies

Energy Value Units
SCF Done: -803.429751614 Eh
Zero-point correction 0.228244 Eh
Thermal correction to Energy 0.243653 Eh
Thermal correction to Enthalpy 0.244597 Eh
Thermal correction to Gibbs Free Energy 0.183887 Eh
Sum of electronic and zero-point Energies -803.201508 Eh
Sum of electronic and thermal Energies -803.186099 Eh
Sum of electronic and thermal Enthalpies -803.185154 Eh
Sum of electronic and thermal Free Energies -803.245864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7768 0.0393 -0.5419 0.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6175 -95.5266 -107.5126 12.4718 -8.9119 -0.6052

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