GENERAL INFO

Title: 000083276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55509
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: -543.966836924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -0.9701 1.9409 2.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4754 -75.5687 -77.6911 1.8053 0.5471 0.2718

JOB |

Energies

Energy Value Units
SCF Done: -543.966832086 Eh
Zero-point correction 0.304108 Eh
Thermal correction to Energy 0.320735 Eh
Thermal correction to Enthalpy 0.321679 Eh
Thermal correction to Gibbs Free Energy 0.257958 Eh
Sum of electronic and zero-point Energies -543.662724 Eh
Sum of electronic and thermal Energies -543.646097 Eh
Sum of electronic and thermal Enthalpies -543.645153 Eh
Sum of electronic and thermal Free Energies -543.708875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0269 -0.9757 -1.8689 2.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9743 -75.0934 -77.5350 -2.0761 0.5310 -0.3439

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