GENERAL INFO

Title: 000109580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85180
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: -543.958755449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1496 0.0056 -0.0158 0.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0677 -77.8304 -76.1503 5.8875 -0.1615 0.0494

JOB |

Energies

Energy Value Units
SCF Done: -543.958757650 Eh
Zero-point correction 0.303459 Eh
Thermal correction to Energy 0.320183 Eh
Thermal correction to Enthalpy 0.321127 Eh
Thermal correction to Gibbs Free Energy 0.257502 Eh
Sum of electronic and zero-point Energies -543.655299 Eh
Sum of electronic and thermal Energies -543.638575 Eh
Sum of electronic and thermal Enthalpies -543.637631 Eh
Sum of electronic and thermal Free Energies -543.701255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1497 -0.0041 0.0154 0.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9053 -77.9876 -76.1488 -5.7532 0.0284 0.0147

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