GENERAL INFO

Title: 000229373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.754634923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2623 -1.6099 0.1458 2.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0217 -94.7677 -91.8745 18.7351 -4.7754 1.1690

JOB |

Energies

Energy Value Units
SCF Done: -655.754636055 Eh
Zero-point correction 0.277603 Eh
Thermal correction to Energy 0.294167 Eh
Thermal correction to Enthalpy 0.295111 Eh
Thermal correction to Gibbs Free Energy 0.230402 Eh
Sum of electronic and zero-point Energies -655.477033 Eh
Sum of electronic and thermal Energies -655.460469 Eh
Sum of electronic and thermal Enthalpies -655.459525 Eh
Sum of electronic and thermal Free Energies -655.524234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3556 1.4310 0.3683 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1606 -93.2228 -90.8083 -19.0863 -2.6900 1.6100

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