GENERAL INFO

Title: 000236682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.664198856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5523 -0.7557 1.1425 1.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1685 -70.2076 -73.5778 -4.4612 7.7468 0.0304

JOB |

Energies

Energy Value Units
SCF Done: -578.664195432 Eh
Zero-point correction 0.259479 Eh
Thermal correction to Energy 0.274024 Eh
Thermal correction to Enthalpy 0.274968 Eh
Thermal correction to Gibbs Free Energy 0.216769 Eh
Sum of electronic and zero-point Energies -578.404717 Eh
Sum of electronic and thermal Energies -578.390171 Eh
Sum of electronic and thermal Enthalpies -578.389227 Eh
Sum of electronic and thermal Free Energies -578.447427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5487 -0.7474 -1.1497 1.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2778 -70.2812 -73.5060 4.3915 7.6814 -0.0508

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