GENERAL INFO

Title: 000061431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44829
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: -543.953721563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 0.8483 2.3217 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4479 -72.9967 -78.0069 1.2420 8.3802 0.9964

JOB |

Energies

Energy Value Units
SCF Done: -543.953722708 Eh
Zero-point correction 0.304272 Eh
Thermal correction to Energy 0.320841 Eh
Thermal correction to Enthalpy 0.321785 Eh
Thermal correction to Gibbs Free Energy 0.258407 Eh
Sum of electronic and zero-point Energies -543.649451 Eh
Sum of electronic and thermal Energies -543.632882 Eh
Sum of electronic and thermal Enthalpies -543.631938 Eh
Sum of electronic and thermal Free Energies -543.695316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4092 -0.8477 2.3175 2.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3105 -73.0910 -78.0138 1.3047 -8.4361 -0.7561

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