GENERAL INFO

Title: 000255018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156885
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: -728.319420027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 -0.9909 -0.0042 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6972 -90.4492 -102.5203 -0.7024 0.5243 -0.0650

JOB |

Energies

Energy Value Units
SCF Done: -728.319416817 Eh
Zero-point correction 0.225691 Eh
Thermal correction to Energy 0.239582 Eh
Thermal correction to Enthalpy 0.240526 Eh
Thermal correction to Gibbs Free Energy 0.184617 Eh
Sum of electronic and zero-point Energies -728.093726 Eh
Sum of electronic and thermal Energies -728.079835 Eh
Sum of electronic and thermal Enthalpies -728.078891 Eh
Sum of electronic and thermal Free Energies -728.134800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5682 1.0042 -0.0004 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8110 -90.3756 -102.5315 -0.5150 -0.0041 0.0029

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