GENERAL INFO

Title: 000151899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99131
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: -655.777779596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -3.2141 -0.4169 3.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2004 -83.1490 -92.4515 -2.2334 0.5317 -0.3677

JOB |

Energies

Energy Value Units
SCF Done: -655.777793966 Eh
Zero-point correction 0.277992 Eh
Thermal correction to Energy 0.293773 Eh
Thermal correction to Enthalpy 0.294718 Eh
Thermal correction to Gibbs Free Energy 0.236582 Eh
Sum of electronic and zero-point Energies -655.499802 Eh
Sum of electronic and thermal Energies -655.484021 Eh
Sum of electronic and thermal Enthalpies -655.483076 Eh
Sum of electronic and thermal Free Energies -655.541212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4245 3.2306 0.3584 3.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3249 -83.3492 -92.4289 2.4486 -0.5737 -0.5301

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