GENERAL INFO

Title: 000268434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164410
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: -577.238995475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8590 2.3424 -2.1265 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3118 -66.0441 -79.3480 6.3285 -8.1144 2.1936

JOB |

Energies

Energy Value Units
SCF Done: -577.239008251 Eh
Zero-point correction 0.221151 Eh
Thermal correction to Energy 0.235019 Eh
Thermal correction to Enthalpy 0.235963 Eh
Thermal correction to Gibbs Free Energy 0.179045 Eh
Sum of electronic and zero-point Energies -577.017857 Eh
Sum of electronic and thermal Energies -577.003989 Eh
Sum of electronic and thermal Enthalpies -577.003045 Eh
Sum of electronic and thermal Free Energies -577.059963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7813 2.2734 2.2978 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1495 -65.5336 -79.5807 -5.4763 -8.0017 -1.6493

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