GENERAL INFO

Title: 000097959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62273
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: -389.149637928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3666 -1.2444 1.0339 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6659 -61.0675 -54.3406 -3.2471 2.6328 2.8574

JOB |

Energies

Energy Value Units
SCF Done: -389.149625423 Eh
Zero-point correction 0.225291 Eh
Thermal correction to Energy 0.235414 Eh
Thermal correction to Enthalpy 0.236358 Eh
Thermal correction to Gibbs Free Energy 0.191048 Eh
Sum of electronic and zero-point Energies -388.924334 Eh
Sum of electronic and thermal Energies -388.914212 Eh
Sum of electronic and thermal Enthalpies -388.913268 Eh
Sum of electronic and thermal Free Energies -388.958577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3553 -1.2342 1.0608 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5914 -60.9906 -54.5003 -3.1863 2.6736 3.0545

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