GENERAL INFO

Title: 000141590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -502.083812241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3818 1.0881 -0.4434 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7951 -69.1622 -69.2289 -5.3210 1.2496 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -502.083795805 Eh
Zero-point correction 0.220869 Eh
Thermal correction to Energy 0.231347 Eh
Thermal correction to Enthalpy 0.232291 Eh
Thermal correction to Gibbs Free Energy 0.185090 Eh
Sum of electronic and zero-point Energies -501.862927 Eh
Sum of electronic and thermal Energies -501.852449 Eh
Sum of electronic and thermal Enthalpies -501.851505 Eh
Sum of electronic and thermal Free Energies -501.898706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3685 1.1195 0.4933 4.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8024 -69.2975 -69.2753 5.5811 1.6188 -0.1176

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