GENERAL INFO

Title: 000269560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163538
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: -803.476276847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 -0.8650 -0.0376 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5265 -99.4585 -107.7649 8.1691 -0.9495 -0.6052

JOB |

Energies

Energy Value Units
SCF Done: -803.476277243 Eh
Zero-point correction 0.228793 Eh
Thermal correction to Energy 0.242565 Eh
Thermal correction to Enthalpy 0.243509 Eh
Thermal correction to Gibbs Free Energy 0.188367 Eh
Sum of electronic and zero-point Energies -803.247485 Eh
Sum of electronic and thermal Energies -803.233712 Eh
Sum of electronic and thermal Enthalpies -803.232768 Eh
Sum of electronic and thermal Free Energies -803.287910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2078 0.8573 0.0087 1.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3564 -99.2886 -107.8197 -8.1324 -0.0059 0.0023

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