GENERAL INFO

Title: 000100193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
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: -540.138945769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5077 -2.1166 -0.4155 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0641 -80.5227 -74.1972 2.1651 0.7854 1.9789

JOB |

Energies

Energy Value Units
SCF Done: -540.138935548 Eh
Zero-point correction 0.227474 Eh
Thermal correction to Energy 0.238409 Eh
Thermal correction to Enthalpy 0.239354 Eh
Thermal correction to Gibbs Free Energy 0.189756 Eh
Sum of electronic and zero-point Energies -539.911462 Eh
Sum of electronic and thermal Energies -539.900526 Eh
Sum of electronic and thermal Enthalpies -539.899582 Eh
Sum of electronic and thermal Free Energies -539.949180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4937 1.3364 1.6980 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2028 -74.0464 -80.5667 1.4906 1.5711 -1.4155

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