GENERAL INFO

Title: 000101134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.276188283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0332 0.5661 -1.8473 1.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7513 -75.5888 -78.4467 -0.0436 -2.6183 4.5524

JOB |

Energies

Energy Value Units
SCF Done: -577.276162430 Eh
Zero-point correction 0.222415 Eh
Thermal correction to Energy 0.236036 Eh
Thermal correction to Enthalpy 0.236980 Eh
Thermal correction to Gibbs Free Energy 0.179582 Eh
Sum of electronic and zero-point Energies -577.053747 Eh
Sum of electronic and thermal Energies -577.040126 Eh
Sum of electronic and thermal Enthalpies -577.039182 Eh
Sum of electronic and thermal Free Energies -577.096581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2358 1.0760 1.5877 1.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2712 -78.2763 -75.2059 -1.6798 -3.0081 -4.2474

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