GENERAL INFO

Title: 000008188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5472
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: -543.951451239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0134 0.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8430 -77.4394 -75.8065 6.2443 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -543.951451331 Eh
Zero-point correction 0.305054 Eh
Thermal correction to Energy 0.321665 Eh
Thermal correction to Enthalpy 0.322609 Eh
Thermal correction to Gibbs Free Energy 0.258482 Eh
Sum of electronic and zero-point Energies -543.646397 Eh
Sum of electronic and thermal Energies -543.629786 Eh
Sum of electronic and thermal Enthalpies -543.628842 Eh
Sum of electronic and thermal Free Energies -543.692969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0134 0.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8400 -77.4424 -75.8064 -6.2422 0.0003 0.0000

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