GENERAL INFO

Title: 000104208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83208
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: -580.626207619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 1.2218 -0.0067 1.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1862 -73.4458 -88.7019 -2.7310 -0.0126 0.4409

JOB |

Energies

Energy Value Units
SCF Done: -580.626204005 Eh
Zero-point correction 0.275850 Eh
Thermal correction to Energy 0.290282 Eh
Thermal correction to Enthalpy 0.291226 Eh
Thermal correction to Gibbs Free Energy 0.233797 Eh
Sum of electronic and zero-point Energies -580.350354 Eh
Sum of electronic and thermal Energies -580.335922 Eh
Sum of electronic and thermal Enthalpies -580.334978 Eh
Sum of electronic and thermal Free Energies -580.392407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4171 1.1873 -0.0062 1.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9342 -73.7134 -88.6856 2.9248 -0.0433 -0.6541

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