GENERAL INFO

Title: 000139037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71591
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: -577.285491102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8317 -0.4875 0.0001 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8300 -69.2585 -80.4829 -5.5411 -0.0028 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -577.285491221 Eh
Zero-point correction 0.222692 Eh
Thermal correction to Energy 0.235701 Eh
Thermal correction to Enthalpy 0.236645 Eh
Thermal correction to Gibbs Free Energy 0.183562 Eh
Sum of electronic and zero-point Energies -577.062799 Eh
Sum of electronic and thermal Energies -577.049790 Eh
Sum of electronic and thermal Enthalpies -577.048846 Eh
Sum of electronic and thermal Free Energies -577.101929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8311 -0.4911 0.0002 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2753 -69.3515 -80.4829 5.8246 -0.0006 -0.0056

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