GENERAL INFO

Title: 000147021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.634318588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0724 -0.4012 -1.3139 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3196 -67.6066 -68.8157 0.9571 -2.3435 4.8982

JOB |

Energies

Energy Value Units
SCF Done: -467.634286574 Eh
Zero-point correction 0.280422 Eh
Thermal correction to Energy 0.293761 Eh
Thermal correction to Enthalpy 0.294705 Eh
Thermal correction to Gibbs Free Energy 0.240907 Eh
Sum of electronic and zero-point Energies -467.353864 Eh
Sum of electronic and thermal Energies -467.340526 Eh
Sum of electronic and thermal Enthalpies -467.339582 Eh
Sum of electronic and thermal Free Energies -467.393380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 0.4370 -1.3153 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3269 -67.4139 -69.0537 0.7712 2.4742 -4.8257

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