GENERAL INFO

Title: 000079816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51055
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: -655.750864573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1796 -1.1702 -0.4926 5.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6210 -90.0047 -92.6366 -16.8913 -5.2414 0.2785

JOB |

Energies

Energy Value Units
SCF Done: -655.750834183 Eh
Zero-point correction 0.278488 Eh
Thermal correction to Energy 0.294633 Eh
Thermal correction to Enthalpy 0.295578 Eh
Thermal correction to Gibbs Free Energy 0.232571 Eh
Sum of electronic and zero-point Energies -655.472346 Eh
Sum of electronic and thermal Energies -655.456201 Eh
Sum of electronic and thermal Enthalpies -655.455257 Eh
Sum of electronic and thermal Free Energies -655.518263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1768 1.2809 0.0274 5.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0384 -90.1608 -92.5787 18.0191 0.0315 -0.0775

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