GENERAL INFO

Title: 000265798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166334
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: -728.262396625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7275 0.0003 -1.2228 1.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6993 -112.5564 -98.2872 -0.0017 5.2361 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -728.262389906 Eh
Zero-point correction 0.227317 Eh
Thermal correction to Energy 0.239662 Eh
Thermal correction to Enthalpy 0.240606 Eh
Thermal correction to Gibbs Free Energy 0.187997 Eh
Sum of electronic and zero-point Energies -728.035073 Eh
Sum of electronic and thermal Energies -728.022728 Eh
Sum of electronic and thermal Enthalpies -728.021784 Eh
Sum of electronic and thermal Free Energies -728.074393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7614 0.0000 1.2020 1.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3467 -112.5565 -98.3173 0.0001 -4.8447 0.0001

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