GENERAL INFO

Title: 000111479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 3
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: -619.091868717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 -0.8980 1.5620 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0403 -79.5333 -86.8133 -9.4555 8.5403 6.6194

JOB |

Energies

Energy Value Units
SCF Done: -619.091820141 Eh
Zero-point correction 0.307628 Eh
Thermal correction to Energy 0.325053 Eh
Thermal correction to Enthalpy 0.325997 Eh
Thermal correction to Gibbs Free Energy 0.262320 Eh
Sum of electronic and zero-point Energies -618.784192 Eh
Sum of electronic and thermal Energies -618.766767 Eh
Sum of electronic and thermal Enthalpies -618.765823 Eh
Sum of electronic and thermal Free Energies -618.829501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 1.5088 -0.9822 1.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9417 -85.9198 -79.4035 12.8664 -3.5592 5.8270

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