GENERAL INFO

Title: 000136777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69315
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: -387.864457433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4779 -0.4967 -1.6879 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9922 -52.5317 -60.0546 -4.2164 2.2923 0.8881

JOB |

Energies

Energy Value Units
SCF Done: -387.864457839 Eh
Zero-point correction 0.196267 Eh
Thermal correction to Energy 0.207970 Eh
Thermal correction to Enthalpy 0.208914 Eh
Thermal correction to Gibbs Free Energy 0.160822 Eh
Sum of electronic and zero-point Energies -387.668191 Eh
Sum of electronic and thermal Energies -387.656488 Eh
Sum of electronic and thermal Enthalpies -387.655544 Eh
Sum of electronic and thermal Free Energies -387.703636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4973 0.5928 1.6393 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5543 -52.4222 -60.0461 3.9558 -2.8078 0.3713

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