GENERAL INFO

Title: 000060982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45205
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: -577.239808136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7168 -2.9685 -0.1176 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1115 -76.2085 -82.3742 4.7125 0.9312 0.6431

JOB |

Energies

Energy Value Units
SCF Done: -577.239809743 Eh
Zero-point correction 0.221553 Eh
Thermal correction to Energy 0.235326 Eh
Thermal correction to Enthalpy 0.236270 Eh
Thermal correction to Gibbs Free Energy 0.180774 Eh
Sum of electronic and zero-point Energies -577.018257 Eh
Sum of electronic and thermal Energies -577.004484 Eh
Sum of electronic and thermal Enthalpies -577.003540 Eh
Sum of electronic and thermal Free Energies -577.059036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7335 -2.9611 0.0058 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2721 -76.0561 -82.4279 -4.4947 0.0081 -0.0356

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