GENERAL INFO

Title: 000238515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145439
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: -580.616902061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1632 -1.4361 -2.2923 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9823 -87.7542 -83.0999 -2.0203 4.3206 -3.0101

JOB |

Energies

Energy Value Units
SCF Done: -580.616906380 Eh
Zero-point correction 0.273380 Eh
Thermal correction to Energy 0.288217 Eh
Thermal correction to Enthalpy 0.289161 Eh
Thermal correction to Gibbs Free Energy 0.230124 Eh
Sum of electronic and zero-point Energies -580.343527 Eh
Sum of electronic and thermal Energies -580.328690 Eh
Sum of electronic and thermal Enthalpies -580.327746 Eh
Sum of electronic and thermal Free Energies -580.386782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 1.9503 -1.6860 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2057 -89.1492 -80.6873 -0.1455 -4.0067 0.8306

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