GENERAL INFO

Title: 000076236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47425
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: -502.124825203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1715 2.6001 0.3326 4.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0570 -68.7033 -74.7386 -10.7354 -0.5429 -0.8340

JOB |

Energies

Energy Value Units
SCF Done: -502.124823207 Eh
Zero-point correction 0.218457 Eh
Thermal correction to Energy 0.230908 Eh
Thermal correction to Enthalpy 0.231852 Eh
Thermal correction to Gibbs Free Energy 0.178645 Eh
Sum of electronic and zero-point Energies -501.906366 Eh
Sum of electronic and thermal Energies -501.893915 Eh
Sum of electronic and thermal Enthalpies -501.892971 Eh
Sum of electronic and thermal Free Energies -501.946178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1407 -2.6415 -0.2964 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3993 -69.1364 -74.7010 11.1689 0.3434 -0.8574

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