GENERAL INFO

Title: 000035727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.809004315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0953 1.3970 -1.1017 1.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8025 -77.2491 -76.8508 0.4907 -0.5233 7.0251

JOB |

Energies

Energy Value Units
SCF Done: -542.809002879 Eh
Zero-point correction 0.282235 Eh
Thermal correction to Energy 0.297965 Eh
Thermal correction to Enthalpy 0.298909 Eh
Thermal correction to Gibbs Free Energy 0.238022 Eh
Sum of electronic and zero-point Energies -542.526768 Eh
Sum of electronic and thermal Energies -542.511038 Eh
Sum of electronic and thermal Enthalpies -542.510094 Eh
Sum of electronic and thermal Free Energies -542.570980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -1.4205 -1.0726 1.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7931 -77.5868 -76.5569 0.4797 0.4507 -7.0276

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