GENERAL INFO

Title: 000230194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141012
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: -655.783981348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -1.8512 0.9596 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7411 -92.4090 -90.0031 -2.1950 -3.4590 -1.0054

JOB |

Energies

Energy Value Units
SCF Done: -655.783971527 Eh
Zero-point correction 0.278745 Eh
Thermal correction to Energy 0.295193 Eh
Thermal correction to Enthalpy 0.296137 Eh
Thermal correction to Gibbs Free Energy 0.231482 Eh
Sum of electronic and zero-point Energies -655.505226 Eh
Sum of electronic and thermal Energies -655.488779 Eh
Sum of electronic and thermal Enthalpies -655.487835 Eh
Sum of electronic and thermal Free Energies -655.552490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8773 -2.0514 -0.1956 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2260 -91.1064 -91.7566 0.1807 -3.7989 -1.7803

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