GENERAL INFO

Title: 000004458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.401451610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 1.7530 0.9849 2.9869

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3046 -68.2782 -67.3609 -9.1558 -1.1311 -0.6748

JOB |

Energies

Energy Value Units
SCF Done: -466.401445887 Eh
Zero-point correction 0.254140 Eh
Thermal correction to Energy 0.268572 Eh
Thermal correction to Enthalpy 0.269516 Eh
Thermal correction to Gibbs Free Energy 0.211498 Eh
Sum of electronic and zero-point Energies -466.147306 Eh
Sum of electronic and thermal Energies -466.132874 Eh
Sum of electronic and thermal Enthalpies -466.131929 Eh
Sum of electronic and thermal Free Energies -466.189948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1784 -1.8703 0.8228 2.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5877 -68.8838 -67.3451 -9.4609 0.3118 0.4624

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