GENERAL INFO

Title: 000022218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13810
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: -389.128456861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9380 0.0288 -2.4277 3.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0121 -57.1730 -58.3337 0.3280 -7.8425 0.6321

JOB |

Energies

Energy Value Units
SCF Done: -389.128486218 Eh
Zero-point correction 0.221279 Eh
Thermal correction to Energy 0.232959 Eh
Thermal correction to Enthalpy 0.233903 Eh
Thermal correction to Gibbs Free Energy 0.183881 Eh
Sum of electronic and zero-point Energies -388.907208 Eh
Sum of electronic and thermal Energies -388.895528 Eh
Sum of electronic and thermal Enthalpies -388.894583 Eh
Sum of electronic and thermal Free Energies -388.944605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8858 -0.0621 -2.4677 3.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9241 -57.1901 -58.6633 0.4017 8.1620 -0.6118

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