GENERAL INFO

Title: 000295950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.413602757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6665 1.7737 -1.5797 2.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8720 -84.8542 -93.5826 -0.9187 -7.3757 0.5932

JOB |

Energies

Energy Value Units
SCF Done: -691.413623706 Eh
Zero-point correction 0.240885 Eh
Thermal correction to Energy 0.255322 Eh
Thermal correction to Enthalpy 0.256266 Eh
Thermal correction to Gibbs Free Energy 0.197739 Eh
Sum of electronic and zero-point Energies -691.172739 Eh
Sum of electronic and thermal Energies -691.158302 Eh
Sum of electronic and thermal Enthalpies -691.157357 Eh
Sum of electronic and thermal Free Energies -691.215884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8794 -0.2270 -2.1992 2.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5441 -87.5397 -91.5016 -5.2674 4.7856 4.3141

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