GENERAL INFO

Title: 000143336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.402723659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6490 2.1854 -0.2907 2.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5646 -91.1180 -93.2975 -11.5857 0.5300 0.4011

JOB |

Energies

Energy Value Units
SCF Done: -691.402719088 Eh
Zero-point correction 0.242190 Eh
Thermal correction to Energy 0.255766 Eh
Thermal correction to Enthalpy 0.256710 Eh
Thermal correction to Gibbs Free Energy 0.200896 Eh
Sum of electronic and zero-point Energies -691.160529 Eh
Sum of electronic and thermal Energies -691.146953 Eh
Sum of electronic and thermal Enthalpies -691.146009 Eh
Sum of electronic and thermal Free Energies -691.201823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6012 -2.2274 -0.2327 2.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6045 -91.9002 -93.2791 -11.1703 -0.3714 -0.3838

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