GENERAL INFO

Title: 000145341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79412
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: -389.108900297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2242 0.4950 -1.5835 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0468 -57.8541 -55.7725 2.0423 0.2709 3.6636

JOB |

Energies

Energy Value Units
SCF Done: -389.108891375 Eh
Zero-point correction 0.221997 Eh
Thermal correction to Energy 0.233634 Eh
Thermal correction to Enthalpy 0.234579 Eh
Thermal correction to Gibbs Free Energy 0.185076 Eh
Sum of electronic and zero-point Energies -388.886894 Eh
Sum of electronic and thermal Energies -388.875257 Eh
Sum of electronic and thermal Enthalpies -388.874313 Eh
Sum of electronic and thermal Free Energies -388.923815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 -0.5693 1.5508 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2489 -58.0217 -55.3922 -1.9463 -0.3075 3.5317

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