GENERAL INFO

Title: 000143761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77699
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: -502.087631897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 1.0340 -1.3178 1.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1054 -73.6171 -70.8861 0.6147 0.7128 4.2602

JOB |

Energies

Energy Value Units
SCF Done: -502.087633867 Eh
Zero-point correction 0.217706 Eh
Thermal correction to Energy 0.229761 Eh
Thermal correction to Enthalpy 0.230705 Eh
Thermal correction to Gibbs Free Energy 0.179254 Eh
Sum of electronic and zero-point Energies -501.869928 Eh
Sum of electronic and thermal Energies -501.857873 Eh
Sum of electronic and thermal Enthalpies -501.856928 Eh
Sum of electronic and thermal Free Energies -501.908380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0680 -1.3167 -1.0349 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0407 -75.4045 -69.1050 0.4248 -0.7942 -3.1000

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