GENERAL INFO

Title: 000287161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.066206795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 0.6508 1.3168 1.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6372 -67.9708 -74.2973 -1.0272 -3.4373 1.6288

JOB |

Energies

Energy Value Units
SCF Done: -502.066242038 Eh
Zero-point correction 0.218235 Eh
Thermal correction to Energy 0.229975 Eh
Thermal correction to Enthalpy 0.230919 Eh
Thermal correction to Gibbs Free Energy 0.179669 Eh
Sum of electronic and zero-point Energies -501.848007 Eh
Sum of electronic and thermal Energies -501.836267 Eh
Sum of electronic and thermal Enthalpies -501.835323 Eh
Sum of electronic and thermal Free Energies -501.886573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8171 1.0675 -0.9936 1.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8496 -67.5916 -74.7493 1.9600 -2.3747 0.8095

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