GENERAL INFO

Title: 000105512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.605816872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0195 -2.6730 1.7709 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5701 -84.5507 -86.3507 7.3540 -8.7727 3.9732

JOB |

Energies

Energy Value Units
SCF Done: -580.605874548 Eh
Zero-point correction 0.273364 Eh
Thermal correction to Energy 0.288379 Eh
Thermal correction to Enthalpy 0.289323 Eh
Thermal correction to Gibbs Free Energy 0.231278 Eh
Sum of electronic and zero-point Energies -580.332511 Eh
Sum of electronic and thermal Energies -580.317495 Eh
Sum of electronic and thermal Enthalpies -580.316551 Eh
Sum of electronic and thermal Free Energies -580.374596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0891 2.8080 -1.5003 3.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1323 -84.9634 -86.6492 -7.8467 7.9286 4.3302

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