GENERAL INFO

Title: 000095918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.781996448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8920 -0.7230 1.4784 1.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8865 -88.1082 -90.9008 -0.6428 -0.7290 2.6975

JOB |

Energies

Energy Value Units
SCF Done: -655.782017275 Eh
Zero-point correction 0.277547 Eh
Thermal correction to Energy 0.293657 Eh
Thermal correction to Enthalpy 0.294601 Eh
Thermal correction to Gibbs Free Energy 0.233420 Eh
Sum of electronic and zero-point Energies -655.504470 Eh
Sum of electronic and thermal Energies -655.488361 Eh
Sum of electronic and thermal Enthalpies -655.487416 Eh
Sum of electronic and thermal Free Energies -655.548597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -1.2369 -1.1994 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5056 -89.9801 -88.5963 -0.1010 -1.3962 -2.7915

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