GENERAL INFO

Title: 000283988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177851
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: -542.791265569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1483 -0.5332 -1.2000 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0351 -77.5100 -75.1223 0.2729 -0.7526 -0.1625

JOB |

Energies

Energy Value Units
SCF Done: -542.791272537 Eh
Zero-point correction 0.282899 Eh
Thermal correction to Energy 0.297351 Eh
Thermal correction to Enthalpy 0.298295 Eh
Thermal correction to Gibbs Free Energy 0.243315 Eh
Sum of electronic and zero-point Energies -542.508373 Eh
Sum of electronic and thermal Energies -542.493922 Eh
Sum of electronic and thermal Enthalpies -542.492977 Eh
Sum of electronic and thermal Free Energies -542.547957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1480 -0.5908 -1.1732 2.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0552 -77.5146 -75.0640 0.3693 -0.7528 -0.1587

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