GENERAL INFO

Title: 000144942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.122097340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7850 0.8242 0.2673 1.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5001 -59.0651 -55.7760 4.1136 0.2020 -0.8616

JOB |

Energies

Energy Value Units
SCF Done: -389.122126890 Eh
Zero-point correction 0.221866 Eh
Thermal correction to Energy 0.233903 Eh
Thermal correction to Enthalpy 0.234847 Eh
Thermal correction to Gibbs Free Energy 0.183756 Eh
Sum of electronic and zero-point Energies -388.900260 Eh
Sum of electronic and thermal Energies -388.888224 Eh
Sum of electronic and thermal Enthalpies -388.887280 Eh
Sum of electronic and thermal Free Energies -388.938370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7931 -0.8440 -0.0930 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4896 -59.1601 -55.6225 -4.0683 0.5825 -0.2052

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