GENERAL INFO

Title: 000241081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O5
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: -958.463329713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3960 3.4168 -1.2129 3.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5882 -122.4779 -117.1361 10.0291 -5.4659 8.2279

JOB |

Energies

Energy Value Units
SCF Done: -958.463249171 Eh
Zero-point correction 0.325418 Eh
Thermal correction to Energy 0.345324 Eh
Thermal correction to Enthalpy 0.346268 Eh
Thermal correction to Gibbs Free Energy 0.273745 Eh
Sum of electronic and zero-point Energies -958.137831 Eh
Sum of electronic and thermal Energies -958.117925 Eh
Sum of electronic and thermal Enthalpies -958.116981 Eh
Sum of electronic and thermal Free Energies -958.189504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 2.9303 2.1594 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8544 -116.6232 -121.2514 -8.4433 -9.1958 -7.5323

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