GENERAL INFO

Title: 000276262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172621
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: -728.317184823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 0.1532 1.4859 1.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5369 -84.5289 -107.5483 -2.7375 -4.7332 3.9563

JOB |

Energies

Energy Value Units
SCF Done: -728.317210644 Eh
Zero-point correction 0.224794 Eh
Thermal correction to Energy 0.238819 Eh
Thermal correction to Enthalpy 0.239763 Eh
Thermal correction to Gibbs Free Energy 0.183093 Eh
Sum of electronic and zero-point Energies -728.092417 Eh
Sum of electronic and thermal Energies -728.078392 Eh
Sum of electronic and thermal Enthalpies -728.077448 Eh
Sum of electronic and thermal Free Energies -728.134117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7561 0.0289 -1.4715 1.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1443 -85.7222 -106.8457 2.1040 4.3652 5.6035

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