GENERAL INFO

Title: 000276264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172587
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: -728.316391376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0803 -0.1606 -0.0351 2.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3596 -78.3348 -102.4641 3.0616 0.0681 1.6754

JOB |

Energies

Energy Value Units
SCF Done: -728.316378887 Eh
Zero-point correction 0.224841 Eh
Thermal correction to Energy 0.238886 Eh
Thermal correction to Enthalpy 0.239831 Eh
Thermal correction to Gibbs Free Energy 0.182828 Eh
Sum of electronic and zero-point Energies -728.091538 Eh
Sum of electronic and thermal Energies -728.077492 Eh
Sum of electronic and thermal Enthalpies -728.076548 Eh
Sum of electronic and thermal Free Energies -728.133551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0129 -0.5489 0.0105 2.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8718 -80.1595 -102.5838 6.9117 -0.1111 -0.0189

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