GENERAL INFO

Title: 000273888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.303524009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2121 -2.4763 0.0001 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1982 -89.9081 -102.5552 -4.4613 0.0017 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -728.303525688 Eh
Zero-point correction 0.225253 Eh
Thermal correction to Energy 0.239191 Eh
Thermal correction to Enthalpy 0.240136 Eh
Thermal correction to Gibbs Free Energy 0.184237 Eh
Sum of electronic and zero-point Energies -728.078273 Eh
Sum of electronic and thermal Energies -728.064334 Eh
Sum of electronic and thermal Enthalpies -728.063390 Eh
Sum of electronic and thermal Free Energies -728.119289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2055 2.4768 0.0001 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2835 -90.0146 -102.5553 -4.1170 -0.0017 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License