GENERAL INFO

Title: 000183872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113056
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: -655.730478989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4485 -3.7791 0.3259 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6525 -79.8550 -94.6326 -1.9305 1.1718 -2.7215

JOB |

Energies

Energy Value Units
SCF Done: -655.730489578 Eh
Zero-point correction 0.276909 Eh
Thermal correction to Energy 0.293431 Eh
Thermal correction to Enthalpy 0.294376 Eh
Thermal correction to Gibbs Free Energy 0.232533 Eh
Sum of electronic and zero-point Energies -655.453580 Eh
Sum of electronic and thermal Energies -655.437058 Eh
Sum of electronic and thermal Enthalpies -655.436114 Eh
Sum of electronic and thermal Free Energies -655.497957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5416 3.7567 -0.0118 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5322 -80.5529 -94.9974 2.0022 -0.6512 -0.8396

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