GENERAL INFO

Title: 000231033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O
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: -580.608169509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0982 -2.4767 0.9773 3.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5975 -84.0352 -89.6121 -9.3910 4.6630 3.5612

JOB |

Energies

Energy Value Units
SCF Done: -580.608184832 Eh
Zero-point correction 0.272726 Eh
Thermal correction to Energy 0.288067 Eh
Thermal correction to Enthalpy 0.289011 Eh
Thermal correction to Gibbs Free Energy 0.230044 Eh
Sum of electronic and zero-point Energies -580.335459 Eh
Sum of electronic and thermal Energies -580.320118 Eh
Sum of electronic and thermal Enthalpies -580.319173 Eh
Sum of electronic and thermal Free Energies -580.378141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1066 2.6541 -0.1053 3.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5911 -86.9704 -86.4931 -10.5859 -0.6271 -3.0979

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