GENERAL INFO

Title: 000228757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142121
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: -542.789555579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2830 -1.2030 0.0333 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6544 -79.8394 -74.0141 -9.8699 0.2734 0.1499

JOB |

Energies

Energy Value Units
SCF Done: -542.789557034 Eh
Zero-point correction 0.283368 Eh
Thermal correction to Energy 0.298928 Eh
Thermal correction to Enthalpy 0.299872 Eh
Thermal correction to Gibbs Free Energy 0.238085 Eh
Sum of electronic and zero-point Energies -542.506189 Eh
Sum of electronic and thermal Energies -542.490629 Eh
Sum of electronic and thermal Enthalpies -542.489685 Eh
Sum of electronic and thermal Free Energies -542.551472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2774 -1.2141 0.0034 2.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1041 -79.9380 -74.0101 -10.0796 0.0209 0.0054

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