GENERAL INFO

Title: 000117603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89424
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: -577.250670234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 -0.9654 -1.5013 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8992 -77.0724 -75.8641 0.9469 2.1960 -0.3554

JOB |

Energies

Energy Value Units
SCF Done: -577.250649914 Eh
Zero-point correction 0.223906 Eh
Thermal correction to Energy 0.236168 Eh
Thermal correction to Enthalpy 0.237112 Eh
Thermal correction to Gibbs Free Energy 0.184745 Eh
Sum of electronic and zero-point Energies -577.026744 Eh
Sum of electronic and thermal Energies -577.014482 Eh
Sum of electronic and thermal Enthalpies -577.013537 Eh
Sum of electronic and thermal Free Energies -577.065905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 -1.4724 -1.0042 1.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0485 -76.9794 -75.5209 1.4221 1.6865 0.3959

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