GENERAL INFO

Title: 000272482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O
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: -540.145855992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 -1.7299 -0.1265 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6129 -70.8794 -81.4583 -7.3717 -0.0611 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -540.145848829 Eh
Zero-point correction 0.225925 Eh
Thermal correction to Energy 0.237877 Eh
Thermal correction to Enthalpy 0.238821 Eh
Thermal correction to Gibbs Free Energy 0.187293 Eh
Sum of electronic and zero-point Energies -539.919924 Eh
Sum of electronic and thermal Energies -539.907972 Eh
Sum of electronic and thermal Enthalpies -539.907028 Eh
Sum of electronic and thermal Free Energies -539.958555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 -1.7192 -0.1974 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4541 -71.2359 -81.4367 -7.2665 -0.2083 0.4898

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