GENERAL INFO

Title: 000070520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47029
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: -502.101848249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0639 2.3703 -1.8488 3.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7096 -73.5404 -74.3183 -6.4868 6.9751 6.2132

JOB |

Energies

Energy Value Units
SCF Done: -502.101837662 Eh
Zero-point correction 0.217390 Eh
Thermal correction to Energy 0.229684 Eh
Thermal correction to Enthalpy 0.230628 Eh
Thermal correction to Gibbs Free Energy 0.178031 Eh
Sum of electronic and zero-point Energies -501.884448 Eh
Sum of electronic and thermal Energies -501.872154 Eh
Sum of electronic and thermal Enthalpies -501.871209 Eh
Sum of electronic and thermal Free Energies -501.923806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 -2.2998 -1.9367 3.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3429 -72.9576 -75.3675 -5.7358 -6.7341 -6.3425

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