GENERAL INFO

Title: 000077224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48213
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: -543.965310005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2778 1.3673 -1.3386 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4967 -73.2242 -76.5231 0.2475 -1.3420 -1.7463

JOB |

Energies

Energy Value Units
SCF Done: -543.965297495 Eh
Zero-point correction 0.304312 Eh
Thermal correction to Energy 0.320883 Eh
Thermal correction to Enthalpy 0.321827 Eh
Thermal correction to Gibbs Free Energy 0.257488 Eh
Sum of electronic and zero-point Energies -543.660985 Eh
Sum of electronic and thermal Energies -543.644415 Eh
Sum of electronic and thermal Enthalpies -543.643470 Eh
Sum of electronic and thermal Free Energies -543.707809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3996 1.2415 1.3393 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3823 -73.2879 -76.4516 -0.1802 -1.6587 1.5539

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