GENERAL INFO

Title: 000230182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141023
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: -577.287534711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8639 2.1357 -0.1342 2.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3913 -78.2709 -79.6201 -3.3934 0.1409 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -577.287511864 Eh
Zero-point correction 0.221977 Eh
Thermal correction to Energy 0.234832 Eh
Thermal correction to Enthalpy 0.235776 Eh
Thermal correction to Gibbs Free Energy 0.182046 Eh
Sum of electronic and zero-point Energies -577.065535 Eh
Sum of electronic and thermal Energies -577.052680 Eh
Sum of electronic and thermal Enthalpies -577.051736 Eh
Sum of electronic and thermal Free Energies -577.105466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 -2.1019 0.4330 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2451 -78.6666 -79.6691 3.2697 0.3667 0.2026

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