GENERAL INFO

Title: 000103487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83680
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: -502.078291998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1031 -3.1777 1.0605 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7810 -77.6623 -69.7722 -4.8376 0.2598 2.5765

JOB |

Energies

Energy Value Units
SCF Done: -502.078268836 Eh
Zero-point correction 0.222308 Eh
Thermal correction to Energy 0.231841 Eh
Thermal correction to Enthalpy 0.232785 Eh
Thermal correction to Gibbs Free Energy 0.187277 Eh
Sum of electronic and zero-point Energies -501.855961 Eh
Sum of electronic and thermal Energies -501.846428 Eh
Sum of electronic and thermal Enthalpies -501.845484 Eh
Sum of electronic and thermal Free Energies -501.890992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2039 -3.1877 -1.0149 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5021 -78.2080 -69.6578 4.4515 0.0681 -2.4284

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