GENERAL INFO

Title: 000229786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141353
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: -656.896174246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7184 -0.0012 -1.1626 1.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2107 -87.2201 -94.6032 0.1852 -1.6830 0.6248

JOB |

Energies

Energy Value Units
SCF Done: -656.896236084 Eh
Zero-point correction 0.296070 Eh
Thermal correction to Energy 0.314414 Eh
Thermal correction to Enthalpy 0.315358 Eh
Thermal correction to Gibbs Free Energy 0.248171 Eh
Sum of electronic and zero-point Energies -656.600166 Eh
Sum of electronic and thermal Energies -656.581822 Eh
Sum of electronic and thermal Enthalpies -656.580878 Eh
Sum of electronic and thermal Free Energies -656.648065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7415 0.2512 -1.1202 1.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3923 -87.3691 -94.3956 -0.3566 2.0314 1.1361

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