GENERAL INFO

Title: 000094317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61836
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: -389.142930041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6034 1.9823 2.2663 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1651 -59.3472 -58.5030 4.8626 6.2208 -3.1856

JOB |

Energies

Energy Value Units
SCF Done: -389.142919949 Eh
Zero-point correction 0.221793 Eh
Thermal correction to Energy 0.233799 Eh
Thermal correction to Enthalpy 0.234743 Eh
Thermal correction to Gibbs Free Energy 0.183113 Eh
Sum of electronic and zero-point Energies -388.921127 Eh
Sum of electronic and thermal Energies -388.909121 Eh
Sum of electronic and thermal Enthalpies -388.908176 Eh
Sum of electronic and thermal Free Energies -388.959807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 1.8880 2.3962 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9872 -59.2892 -59.1070 4.6854 6.6253 -3.5252

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