GENERAL INFO

Title: 000234677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138021
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: -691.420006108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1039 -0.5951 1.3596 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5361 -87.6405 -98.6856 0.5140 3.2271 -0.9241

JOB |

Energies

Energy Value Units
SCF Done: -691.419967523 Eh
Zero-point correction 0.243201 Eh
Thermal correction to Energy 0.256451 Eh
Thermal correction to Enthalpy 0.257395 Eh
Thermal correction to Gibbs Free Energy 0.202326 Eh
Sum of electronic and zero-point Energies -691.176767 Eh
Sum of electronic and thermal Energies -691.163517 Eh
Sum of electronic and thermal Enthalpies -691.162572 Eh
Sum of electronic and thermal Free Energies -691.217642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0547 0.4296 1.4577 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2408 -87.9738 -97.8659 1.0276 -3.6558 2.2452

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