GENERAL INFO

Title: 000226926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.783221630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2372 0.6037 2.1103 2.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4839 -92.2502 -91.9150 0.7978 1.6882 0.5377

JOB |

Energies

Energy Value Units
SCF Done: -655.783158228 Eh
Zero-point correction 0.278333 Eh
Thermal correction to Energy 0.294552 Eh
Thermal correction to Enthalpy 0.295496 Eh
Thermal correction to Gibbs Free Energy 0.232636 Eh
Sum of electronic and zero-point Energies -655.504826 Eh
Sum of electronic and thermal Energies -655.488606 Eh
Sum of electronic and thermal Enthalpies -655.487662 Eh
Sum of electronic and thermal Free Energies -655.550522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3243 1.9426 -0.9976 2.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4762 -92.1768 -91.9938 0.7138 -0.3606 -0.5917

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