GENERAL INFO

Title: 000082296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2
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: -543.962401144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 2.4957 -0.3484 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7636 -77.5362 -77.2164 -13.6864 4.6193 0.2961

JOB |

Energies

Energy Value Units
SCF Done: -543.962405379 Eh
Zero-point correction 0.305721 Eh
Thermal correction to Energy 0.321963 Eh
Thermal correction to Enthalpy 0.322907 Eh
Thermal correction to Gibbs Free Energy 0.258742 Eh
Sum of electronic and zero-point Energies -543.656684 Eh
Sum of electronic and thermal Energies -543.640442 Eh
Sum of electronic and thermal Enthalpies -543.639498 Eh
Sum of electronic and thermal Free Energies -543.703664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1163 -2.5037 0.3696 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6779 -77.6422 -77.2418 13.7591 -4.7507 0.3520

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