GENERAL INFO

Title: 000209673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122787
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: -691.221654638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 -1.4467 1.0823 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1477 -91.3023 -94.2320 -5.8086 -0.8211 -2.3981

JOB |

Energies

Energy Value Units
SCF Done: -691.221661986 Eh
Zero-point correction 0.234287 Eh
Thermal correction to Energy 0.251028 Eh
Thermal correction to Enthalpy 0.251972 Eh
Thermal correction to Gibbs Free Energy 0.187957 Eh
Sum of electronic and zero-point Energies -690.987375 Eh
Sum of electronic and thermal Energies -690.970634 Eh
Sum of electronic and thermal Enthalpies -690.969689 Eh
Sum of electronic and thermal Free Energies -691.033705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5838 1.1901 1.4049 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8075 -92.4464 -93.1913 -5.9416 -0.4216 2.7518

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