GENERAL INFO

Title: 000012210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6555
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: -389.145150867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 2.8753 0.1806 2.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7957 -62.0169 -56.1552 5.2485 -0.3449 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -389.145157888 Eh
Zero-point correction 0.221683 Eh
Thermal correction to Energy 0.233682 Eh
Thermal correction to Enthalpy 0.234627 Eh
Thermal correction to Gibbs Free Energy 0.182740 Eh
Sum of electronic and zero-point Energies -388.923475 Eh
Sum of electronic and thermal Energies -388.911475 Eh
Sum of electronic and thermal Enthalpies -388.910531 Eh
Sum of electronic and thermal Free Energies -388.962417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4522 2.8596 -0.3153 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9499 -61.9539 -56.1741 -5.4040 -0.0801 0.4369

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