GENERAL INFO

Title: 000245131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152512
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: -580.626250714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5479 -0.8138 -2.5175 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8286 -79.1268 -91.2775 -1.8893 -5.3222 0.4697

JOB |

Energies

Energy Value Units
SCF Done: -580.626327161 Eh
Zero-point correction 0.272057 Eh
Thermal correction to Energy 0.288206 Eh
Thermal correction to Enthalpy 0.289150 Eh
Thermal correction to Gibbs Free Energy 0.227914 Eh
Sum of electronic and zero-point Energies -580.354270 Eh
Sum of electronic and thermal Energies -580.338121 Eh
Sum of electronic and thermal Enthalpies -580.337177 Eh
Sum of electronic and thermal Free Energies -580.398413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4996 -1.4713 2.2321 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3435 -79.6726 -90.9594 2.9163 -4.4897 2.5959

Report data Creative Commons License
This HTML file Creative Commons License