GENERAL INFO

Title: 000028965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22690
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: -389.142560221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2677 -0.2765 2.7805 3.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2843 -57.1544 -60.0818 -1.0765 8.4190 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -389.142641186 Eh
Zero-point correction 0.221815 Eh
Thermal correction to Energy 0.233764 Eh
Thermal correction to Enthalpy 0.234708 Eh
Thermal correction to Gibbs Free Energy 0.182924 Eh
Sum of electronic and zero-point Energies -388.920826 Eh
Sum of electronic and thermal Energies -388.908877 Eh
Sum of electronic and thermal Enthalpies -388.907933 Eh
Sum of electronic and thermal Free Energies -388.959717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2471 0.8574 -2.6689 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2788 -57.1173 -60.3736 2.8234 -8.1493 0.4855

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