GENERAL INFO

Title: 000089437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58056
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: -467.651466765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9355 -0.0112 1.1022 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4312 -70.6527 -70.6507 -0.0156 5.4854 0.0208

JOB |

Energies

Energy Value Units
SCF Done: -467.651462984 Eh
Zero-point correction 0.280000 Eh
Thermal correction to Energy 0.292981 Eh
Thermal correction to Enthalpy 0.293925 Eh
Thermal correction to Gibbs Free Energy 0.241766 Eh
Sum of electronic and zero-point Energies -467.371463 Eh
Sum of electronic and thermal Energies -467.358482 Eh
Sum of electronic and thermal Enthalpies -467.357538 Eh
Sum of electronic and thermal Free Energies -467.409697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 0.0093 -1.0962 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5407 -70.6527 -70.6198 0.0096 -5.4883 0.0174

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