GENERAL INFO

Title: 000111664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88389
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: -466.425437593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 0.0576 1.3916 1.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7107 -67.3224 -71.2399 2.3152 4.5236 0.5423

JOB |

Energies

Energy Value Units
SCF Done: -466.425360712 Eh
Zero-point correction 0.257136 Eh
Thermal correction to Energy 0.269902 Eh
Thermal correction to Enthalpy 0.270846 Eh
Thermal correction to Gibbs Free Energy 0.219499 Eh
Sum of electronic and zero-point Energies -466.168224 Eh
Sum of electronic and thermal Energies -466.155459 Eh
Sum of electronic and thermal Enthalpies -466.154515 Eh
Sum of electronic and thermal Free Energies -466.205862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2625 -0.1707 1.3897 1.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3039 -65.7317 -71.2825 3.2537 -4.1488 -1.5746

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