GENERAL INFO

Title: 000053674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 3
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: -803.427969167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9537 2.9164 -0.0003 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8814 -97.2538 -107.8245 -3.7209 0.0006 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -803.427969101 Eh
Zero-point correction 0.227950 Eh
Thermal correction to Energy 0.243397 Eh
Thermal correction to Enthalpy 0.244341 Eh
Thermal correction to Gibbs Free Energy 0.184875 Eh
Sum of electronic and zero-point Energies -803.200019 Eh
Sum of electronic and thermal Energies -803.184572 Eh
Sum of electronic and thermal Enthalpies -803.183628 Eh
Sum of electronic and thermal Free Energies -803.243095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9420 2.9361 0.0003 5.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0033 -97.4998 -107.8246 3.9544 -0.0005 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License