GENERAL INFO

Title: 000281284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.538311566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5550 -0.4626 1.1684 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8605 -86.0719 -81.8918 2.3819 8.6941 1.8284

JOB |

Energies

Energy Value Units
SCF Done: -616.538318618 Eh
Zero-point correction 0.251069 Eh
Thermal correction to Energy 0.265653 Eh
Thermal correction to Enthalpy 0.266598 Eh
Thermal correction to Gibbs Free Energy 0.208376 Eh
Sum of electronic and zero-point Energies -616.287250 Eh
Sum of electronic and thermal Energies -616.272665 Eh
Sum of electronic and thermal Enthalpies -616.271721 Eh
Sum of electronic and thermal Free Energies -616.329943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 0.5205 -1.1761 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2495 -86.1235 -82.0219 -2.1522 -8.9815 1.7230

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