GENERAL INFO

Title: 000109458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85285
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: -466.428266056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 1.3048 1.1633 1.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3640 -69.3410 -64.5612 -1.8718 -3.0392 0.1592

JOB |

Energies

Energy Value Units
SCF Done: -466.428262255 Eh
Zero-point correction 0.257234 Eh
Thermal correction to Energy 0.270050 Eh
Thermal correction to Enthalpy 0.270995 Eh
Thermal correction to Gibbs Free Energy 0.219416 Eh
Sum of electronic and zero-point Energies -466.171028 Eh
Sum of electronic and thermal Energies -466.158212 Eh
Sum of electronic and thermal Enthalpies -466.157268 Eh
Sum of electronic and thermal Free Energies -466.208846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5700 1.3335 -1.1118 1.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4440 -69.3115 -64.5599 1.9130 -2.8818 -0.3677

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