GENERAL INFO

Title: 000229668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141413
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: -655.743772581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 0.7369 -1.6110 1.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8829 -89.7253 -92.1621 5.2184 -4.2780 4.7471

JOB |

Energies

Energy Value Units
SCF Done: -655.743778751 Eh
Zero-point correction 0.280904 Eh
Thermal correction to Energy 0.294948 Eh
Thermal correction to Enthalpy 0.295892 Eh
Thermal correction to Gibbs Free Energy 0.238478 Eh
Sum of electronic and zero-point Energies -655.462875 Eh
Sum of electronic and thermal Energies -655.448831 Eh
Sum of electronic and thermal Enthalpies -655.447887 Eh
Sum of electronic and thermal Free Energies -655.505300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5250 0.2421 1.7638 1.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0814 -87.3809 -94.5540 -3.7435 -5.7647 -3.3407

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