GENERAL INFO

Title: 000228446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.756350348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 1.8460 0.7087 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8878 -106.3967 -100.2647 -5.1182 -3.1948 -6.0243

JOB |

Energies

Energy Value Units
SCF Done: -767.756302837 Eh
Zero-point correction 0.264481 Eh
Thermal correction to Energy 0.282161 Eh
Thermal correction to Enthalpy 0.283105 Eh
Thermal correction to Gibbs Free Energy 0.215109 Eh
Sum of electronic and zero-point Energies -767.491822 Eh
Sum of electronic and thermal Energies -767.474142 Eh
Sum of electronic and thermal Enthalpies -767.473198 Eh
Sum of electronic and thermal Free Energies -767.541193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7430 -1.9473 -0.6412 2.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5892 -107.0735 -99.7426 2.3512 -0.1872 -6.1201

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