GENERAL INFO

Title: 000186318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110519
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: -691.390652228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 0.4833 0.3024 2.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8721 -85.1057 -93.3929 -12.1474 1.6829 -0.2362

JOB |

Energies

Energy Value Units
SCF Done: -691.390647940 Eh
Zero-point correction 0.240318 Eh
Thermal correction to Energy 0.254941 Eh
Thermal correction to Enthalpy 0.255885 Eh
Thermal correction to Gibbs Free Energy 0.198934 Eh
Sum of electronic and zero-point Energies -691.150330 Eh
Sum of electronic and thermal Energies -691.135707 Eh
Sum of electronic and thermal Enthalpies -691.134763 Eh
Sum of electronic and thermal Free Energies -691.191713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1433 -0.5177 -0.3723 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1643 -84.5773 -93.5836 12.2291 -1.5999 0.2023

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