GENERAL INFO

Title: 000250119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.941758379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5752 1.2075 -2.2255 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0628 -91.2546 -90.0196 -1.2386 -9.5740 -5.0952

JOB |

Energies

Energy Value Units
SCF Done: -656.941779352 Eh
Zero-point correction 0.301463 Eh
Thermal correction to Energy 0.318325 Eh
Thermal correction to Enthalpy 0.319270 Eh
Thermal correction to Gibbs Free Energy 0.254721 Eh
Sum of electronic and zero-point Energies -656.640316 Eh
Sum of electronic and thermal Energies -656.623454 Eh
Sum of electronic and thermal Enthalpies -656.622510 Eh
Sum of electronic and thermal Free Energies -656.687058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5676 -2.3058 -1.0649 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2470 -86.1198 -95.3934 5.1890 8.1411 2.0772

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