GENERAL INFO

Title: 000248477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O3
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: -619.101726016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2611 -1.4418 0.3665 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0206 -80.0823 -80.9112 -1.8006 3.9737 -2.8901

JOB |

Energies

Energy Value Units
SCF Done: -619.101711994 Eh
Zero-point correction 0.307914 Eh
Thermal correction to Energy 0.325536 Eh
Thermal correction to Enthalpy 0.326481 Eh
Thermal correction to Gibbs Free Energy 0.261340 Eh
Sum of electronic and zero-point Energies -618.793798 Eh
Sum of electronic and thermal Energies -618.776176 Eh
Sum of electronic and thermal Enthalpies -618.775231 Eh
Sum of electronic and thermal Free Energies -618.840372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2526 1.4540 0.3217 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9495 -79.9546 -81.1393 -1.8979 -3.8936 2.8212

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