GENERAL INFO

Title: 000029060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22630
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: -389.107274120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 1.9016 0.2484 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2594 -59.0927 -56.1595 -10.1218 -0.2790 0.4272

JOB |

Energies

Energy Value Units
SCF Done: -389.107272135 Eh
Zero-point correction 0.221824 Eh
Thermal correction to Energy 0.233990 Eh
Thermal correction to Enthalpy 0.234934 Eh
Thermal correction to Gibbs Free Energy 0.182276 Eh
Sum of electronic and zero-point Energies -388.885448 Eh
Sum of electronic and thermal Energies -388.873282 Eh
Sum of electronic and thermal Enthalpies -388.872338 Eh
Sum of electronic and thermal Free Energies -388.924996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2761 1.9123 -0.1659 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1673 -58.9450 -56.4647 -9.9982 1.9169 0.9914

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