GENERAL INFO

Title: 000274495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.941828416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 1.5517 -0.7646 1.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3044 -73.3676 -85.7244 2.5745 -7.7574 -2.0582

JOB |

Energies

Energy Value Units
SCF Done: -655.941778684 Eh
Zero-point correction 0.295079 Eh
Thermal correction to Energy 0.310818 Eh
Thermal correction to Enthalpy 0.311762 Eh
Thermal correction to Gibbs Free Energy 0.249394 Eh
Sum of electronic and zero-point Energies -655.646699 Eh
Sum of electronic and thermal Energies -655.630961 Eh
Sum of electronic and thermal Enthalpies -655.630017 Eh
Sum of electronic and thermal Free Energies -655.692385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0726 -1.6502 0.6032 1.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9240 -74.3290 -87.3790 -5.4719 7.8023 0.7287

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