GENERAL INFO

Title: 000251339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.384801717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6403 -0.6337 -1.0166 2.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9482 -104.4909 -116.0825 7.9375 -13.1031 -0.8318

JOB |

Energies

Energy Value Units
SCF Done: -883.384796716 Eh
Zero-point correction 0.318424 Eh
Thermal correction to Energy 0.339378 Eh
Thermal correction to Enthalpy 0.340322 Eh
Thermal correction to Gibbs Free Energy 0.265362 Eh
Sum of electronic and zero-point Energies -883.066373 Eh
Sum of electronic and thermal Energies -883.045419 Eh
Sum of electronic and thermal Enthalpies -883.044475 Eh
Sum of electronic and thermal Free Energies -883.119434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8237 -0.3807 0.8090 2.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5833 -103.1271 -116.3558 -2.3977 -13.1907 6.2897

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