GENERAL INFO

Title: 000128833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67513
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: -502.086556770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0549 1.4463 -1.0149 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4983 -68.4225 -77.2702 -8.9791 6.5530 5.1234

JOB |

Energies

Energy Value Units
SCF Done: -502.086577824 Eh
Zero-point correction 0.218871 Eh
Thermal correction to Energy 0.231181 Eh
Thermal correction to Enthalpy 0.232125 Eh
Thermal correction to Gibbs Free Energy 0.178574 Eh
Sum of electronic and zero-point Energies -501.867707 Eh
Sum of electronic and thermal Energies -501.855397 Eh
Sum of electronic and thermal Enthalpies -501.854453 Eh
Sum of electronic and thermal Free Energies -501.908004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0608 -1.2504 1.2428 2.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9724 -67.2033 -78.5444 7.3779 -7.7213 3.4787

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