GENERAL INFO

Title: 000253063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158595
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: -542.778059230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9425 0.8706 -1.1719 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8406 -78.2459 -75.4396 0.9515 1.0938 -1.0740

JOB |

Energies

Energy Value Units
SCF Done: -542.778093563 Eh
Zero-point correction 0.284323 Eh
Thermal correction to Energy 0.298420 Eh
Thermal correction to Enthalpy 0.299364 Eh
Thermal correction to Gibbs Free Energy 0.244638 Eh
Sum of electronic and zero-point Energies -542.493771 Eh
Sum of electronic and thermal Energies -542.479673 Eh
Sum of electronic and thermal Enthalpies -542.478729 Eh
Sum of electronic and thermal Free Energies -542.533455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9434 1.2252 -0.7916 2.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9035 -77.1996 -76.3475 0.6423 1.3839 -1.7419

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