GENERAL INFO

Title: 000145736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.909049849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7856 1.2664 -1.9604 2.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3175 -55.8442 -57.1841 3.1555 -4.1672 3.4674

JOB |

Energies

Energy Value Units
SCF Done: -387.909040544 Eh
Zero-point correction 0.203522 Eh
Thermal correction to Energy 0.212594 Eh
Thermal correction to Enthalpy 0.213539 Eh
Thermal correction to Gibbs Free Energy 0.169783 Eh
Sum of electronic and zero-point Energies -387.705518 Eh
Sum of electronic and thermal Energies -387.696446 Eh
Sum of electronic and thermal Enthalpies -387.695502 Eh
Sum of electronic and thermal Free Energies -387.739257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 1.2808 -1.9717 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1838 -56.0034 -57.2698 3.2194 -4.2231 3.6087

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