GENERAL INFO

Title: 000144898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79716
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: -466.403880805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9663 -0.4689 0.7615 1.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7327 -68.5068 -71.7275 0.4821 1.2525 3.5266

JOB |

Energies

Energy Value Units
SCF Done: -466.403802942 Eh
Zero-point correction 0.253636 Eh
Thermal correction to Energy 0.267546 Eh
Thermal correction to Enthalpy 0.268491 Eh
Thermal correction to Gibbs Free Energy 0.213351 Eh
Sum of electronic and zero-point Energies -466.150167 Eh
Sum of electronic and thermal Energies -466.136257 Eh
Sum of electronic and thermal Enthalpies -466.135312 Eh
Sum of electronic and thermal Free Energies -466.190452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 -0.6160 -0.6860 1.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6671 -70.0308 -70.2753 -0.3292 1.2584 -3.8688

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