GENERAL INFO

Title: 000031241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20311
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: -389.130704029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 -3.1791 -0.6598 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5646 -65.8048 -55.9525 -4.9636 -0.8796 -1.4414

JOB |

Energies

Energy Value Units
SCF Done: -389.130696978 Eh
Zero-point correction 0.221812 Eh
Thermal correction to Energy 0.233883 Eh
Thermal correction to Enthalpy 0.234827 Eh
Thermal correction to Gibbs Free Energy 0.182534 Eh
Sum of electronic and zero-point Energies -388.908885 Eh
Sum of electronic and thermal Energies -388.896814 Eh
Sum of electronic and thermal Enthalpies -388.895870 Eh
Sum of electronic and thermal Free Energies -388.948163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6434 -3.1627 0.7732 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4652 -65.9672 -56.0885 4.9176 -1.0621 1.8637

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