GENERAL INFO

Title: 000263731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167467
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: -580.614600882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0680 -0.1756 -0.0446 1.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0580 -83.0765 -88.1864 0.9560 1.0569 0.1017

JOB |

Energies

Energy Value Units
SCF Done: -580.614627314 Eh
Zero-point correction 0.276542 Eh
Thermal correction to Energy 0.290188 Eh
Thermal correction to Enthalpy 0.291132 Eh
Thermal correction to Gibbs Free Energy 0.237458 Eh
Sum of electronic and zero-point Energies -580.338085 Eh
Sum of electronic and thermal Energies -580.324439 Eh
Sum of electronic and thermal Enthalpies -580.323495 Eh
Sum of electronic and thermal Free Energies -580.377169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0596 0.2214 0.0382 1.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9533 -82.9386 -88.2143 1.6389 0.2640 0.4128

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