GENERAL INFO

Title: 000271972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3
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: -732.039104299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0418 -1.1947 -2.4907 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2729 -85.7561 -98.7617 -2.7482 0.7027 3.7292

JOB |

Energies

Energy Value Units
SCF Done: -732.039053669 Eh
Zero-point correction 0.303116 Eh
Thermal correction to Energy 0.320163 Eh
Thermal correction to Enthalpy 0.321107 Eh
Thermal correction to Gibbs Free Energy 0.256988 Eh
Sum of electronic and zero-point Energies -731.735938 Eh
Sum of electronic and thermal Energies -731.718890 Eh
Sum of electronic and thermal Enthalpies -731.717946 Eh
Sum of electronic and thermal Free Energies -731.782066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0225 1.8896 -2.6800 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7971 -88.6313 -99.3884 -3.8179 -0.5945 -2.8850

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