GENERAL INFO

Title: 000248763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150331
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: -655.750466023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0116 -2.3744 -2.3463 4.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9021 -88.1434 -87.2008 2.5584 -0.6264 4.0670

JOB |

Energies

Energy Value Units
SCF Done: -655.750480666 Eh
Zero-point correction 0.277690 Eh
Thermal correction to Energy 0.294186 Eh
Thermal correction to Enthalpy 0.295130 Eh
Thermal correction to Gibbs Free Energy 0.231939 Eh
Sum of electronic and zero-point Energies -655.472791 Eh
Sum of electronic and thermal Energies -655.456295 Eh
Sum of electronic and thermal Enthalpies -655.455351 Eh
Sum of electronic and thermal Free Energies -655.518542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4270 2.7534 0.9412 4.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0542 -84.1864 -91.3564 -0.2988 2.6966 1.9112

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