GENERAL INFO

Title: 000015260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12584
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: -543.960838906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2140 -1.9013 1.1489 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7240 -75.5982 -76.9633 9.4315 -3.6607 -0.9392

JOB |

Energies

Energy Value Units
SCF Done: -543.960861438 Eh
Zero-point correction 0.305885 Eh
Thermal correction to Energy 0.321911 Eh
Thermal correction to Enthalpy 0.322855 Eh
Thermal correction to Gibbs Free Energy 0.260531 Eh
Sum of electronic and zero-point Energies -543.654977 Eh
Sum of electronic and thermal Energies -543.638951 Eh
Sum of electronic and thermal Enthalpies -543.638006 Eh
Sum of electronic and thermal Free Energies -543.700330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2103 -1.9469 1.0771 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7540 -75.5568 -77.0083 9.6054 -3.3256 -0.9174

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