GENERAL INFO

Title: 000027470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18497
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: -389.145040092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -1.2110 2.5253 2.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9205 -56.6913 -61.8719 -0.4824 0.2442 1.5222

JOB |

Energies

Energy Value Units
SCF Done: -389.145021844 Eh
Zero-point correction 0.221939 Eh
Thermal correction to Energy 0.234005 Eh
Thermal correction to Enthalpy 0.234949 Eh
Thermal correction to Gibbs Free Energy 0.182662 Eh
Sum of electronic and zero-point Energies -388.923083 Eh
Sum of electronic and thermal Energies -388.911017 Eh
Sum of electronic and thermal Enthalpies -388.910073 Eh
Sum of electronic and thermal Free Energies -388.962360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.6041 -2.7347 2.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9134 -56.3055 -62.3554 0.4206 -0.3674 0.2659

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