GENERAL INFO

Title: 000268192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.260111144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1132 -0.2801 -0.4128 1.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7434 -82.8797 -76.9938 -4.0771 -1.9213 -1.3957

JOB |

Energies

Energy Value Units
SCF Done: -577.260101966 Eh
Zero-point correction 0.225007 Eh
Thermal correction to Energy 0.237056 Eh
Thermal correction to Enthalpy 0.238000 Eh
Thermal correction to Gibbs Free Energy 0.187077 Eh
Sum of electronic and zero-point Energies -577.035095 Eh
Sum of electronic and thermal Energies -577.023046 Eh
Sum of electronic and thermal Enthalpies -577.022102 Eh
Sum of electronic and thermal Free Energies -577.073025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1239 -0.2101 -0.4249 1.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5470 -82.3033 -77.0312 -4.8458 -1.9758 -1.3012

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