GENERAL INFO

Title: 000225196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134805
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: -728.253128345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 0.0480 0.0309 0.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4268 -88.4865 -105.2885 4.6394 0.4721 1.3363

JOB |

Energies

Energy Value Units
SCF Done: -728.253118722 Eh
Zero-point correction 0.224986 Eh
Thermal correction to Energy 0.238071 Eh
Thermal correction to Enthalpy 0.239015 Eh
Thermal correction to Gibbs Free Energy 0.183457 Eh
Sum of electronic and zero-point Energies -728.028133 Eh
Sum of electronic and thermal Energies -728.015048 Eh
Sum of electronic and thermal Enthalpies -728.014104 Eh
Sum of electronic and thermal Free Energies -728.069662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 -0.0411 0.0271 0.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3707 -88.5348 -105.3940 4.5448 -0.1215 -0.0322

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