GENERAL INFO

Title: 000263387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.225455815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4421 1.8330 0.1977 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1180 -101.1204 -101.6239 3.1840 3.4497 -0.7310

JOB |

Energies

Energy Value Units
SCF Done: -808.225444850 Eh
Zero-point correction 0.319071 Eh
Thermal correction to Energy 0.336249 Eh
Thermal correction to Enthalpy 0.337193 Eh
Thermal correction to Gibbs Free Energy 0.274460 Eh
Sum of electronic and zero-point Energies -807.906374 Eh
Sum of electronic and thermal Energies -807.889196 Eh
Sum of electronic and thermal Enthalpies -807.888252 Eh
Sum of electronic and thermal Free Energies -807.950984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.8624 0.1112 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2344 -101.7393 -101.9107 3.7563 -3.8215 1.1033

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