GENERAL INFO

Title: 000093844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64864
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: -502.105052594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7954 1.2845 -0.0701 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3191 -65.9455 -73.3495 -3.7450 -2.0619 -1.6796

JOB |

Energies

Energy Value Units
SCF Done: -502.105050992 Eh
Zero-point correction 0.217541 Eh
Thermal correction to Energy 0.230013 Eh
Thermal correction to Enthalpy 0.230957 Eh
Thermal correction to Gibbs Free Energy 0.177875 Eh
Sum of electronic and zero-point Energies -501.887510 Eh
Sum of electronic and thermal Energies -501.875038 Eh
Sum of electronic and thermal Enthalpies -501.874094 Eh
Sum of electronic and thermal Free Energies -501.927176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8135 1.2463 -0.0073 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7089 -65.7295 -73.5068 3.1585 -2.4127 1.4741

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