GENERAL INFO

Title: 000117169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89728
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: -502.099495645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8886 1.4172 -0.1505 3.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8408 -68.0261 -72.7491 7.0624 1.1231 -2.7599

JOB |

Energies

Energy Value Units
SCF Done: -502.099469876 Eh
Zero-point correction 0.218256 Eh
Thermal correction to Energy 0.230474 Eh
Thermal correction to Enthalpy 0.231418 Eh
Thermal correction to Gibbs Free Energy 0.177762 Eh
Sum of electronic and zero-point Energies -501.881214 Eh
Sum of electronic and thermal Energies -501.868996 Eh
Sum of electronic and thermal Enthalpies -501.868052 Eh
Sum of electronic and thermal Free Energies -501.921708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8768 1.4236 -0.2667 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9513 -66.9140 -73.8667 -6.3499 2.9786 0.9728

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