GENERAL INFO

Title: 000219593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.776199741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9460 -0.9123 3.3762 4.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2011 -76.0561 -79.9993 2.8753 3.0519 1.7710

JOB |

Energies

Energy Value Units
SCF Done: -542.776137285 Eh
Zero-point correction 0.279535 Eh
Thermal correction to Energy 0.295489 Eh
Thermal correction to Enthalpy 0.296433 Eh
Thermal correction to Gibbs Free Energy 0.237662 Eh
Sum of electronic and zero-point Energies -542.496602 Eh
Sum of electronic and thermal Energies -542.480648 Eh
Sum of electronic and thermal Enthalpies -542.479704 Eh
Sum of electronic and thermal Free Energies -542.538475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0740 1.4486 3.1013 4.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1523 -75.7540 -80.5118 4.2309 0.0973 -1.6304

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