GENERAL INFO

Title: 000276263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172577
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: -728.316578570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1922 -1.0159 0.2312 1.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7972 -87.7507 -101.9659 -12.3393 2.4643 -3.0307

JOB |

Energies

Energy Value Units
SCF Done: -728.316562925 Eh
Zero-point correction 0.224691 Eh
Thermal correction to Energy 0.237860 Eh
Thermal correction to Enthalpy 0.238804 Eh
Thermal correction to Gibbs Free Energy 0.184243 Eh
Sum of electronic and zero-point Energies -728.091872 Eh
Sum of electronic and thermal Energies -728.078703 Eh
Sum of electronic and thermal Enthalpies -728.077759 Eh
Sum of electronic and thermal Free Energies -728.132320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2149 -1.0157 0.0064 1.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9260 -86.5427 -102.5848 -12.3337 -0.0256 -0.0015

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