GENERAL INFO

Title: 000074282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42295
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: -580.620342072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0263 3.0558 0.0046 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6201 -87.3045 -87.5570 -1.5639 -0.0123 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -580.620342289 Eh
Zero-point correction 0.274817 Eh
Thermal correction to Energy 0.289764 Eh
Thermal correction to Enthalpy 0.290708 Eh
Thermal correction to Gibbs Free Energy 0.230604 Eh
Sum of electronic and zero-point Energies -580.345526 Eh
Sum of electronic and thermal Energies -580.330578 Eh
Sum of electronic and thermal Enthalpies -580.329634 Eh
Sum of electronic and thermal Free Energies -580.389739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0255 -3.0561 0.0025 3.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0364 -87.3630 -87.5571 -2.4282 -0.0014 -0.0101

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