GENERAL INFO

Title: 000171530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107945
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: -466.423320351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0467 -3.3114 -0.0635 3.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5046 -73.5794 -69.5907 11.5512 0.2226 -0.1055

JOB |

Energies

Energy Value Units
SCF Done: -466.423323188 Eh
Zero-point correction 0.255435 Eh
Thermal correction to Energy 0.269451 Eh
Thermal correction to Enthalpy 0.270395 Eh
Thermal correction to Gibbs Free Energy 0.213202 Eh
Sum of electronic and zero-point Energies -466.167888 Eh
Sum of electronic and thermal Energies -466.153872 Eh
Sum of electronic and thermal Enthalpies -466.152928 Eh
Sum of electronic and thermal Free Energies -466.210122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0574 -3.3118 -0.0007 3.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4088 -73.8178 -69.5881 12.1229 0.0090 0.0087

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