GENERAL INFO

Title: 000018126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15702
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: -389.093055877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2107 1.5600 0.2285 2.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8156 -57.2673 -55.3493 -8.0710 -0.7913 -1.0534

JOB |

Energies

Energy Value Units
SCF Done: -389.093039554 Eh
Zero-point correction 0.222939 Eh
Thermal correction to Energy 0.234365 Eh
Thermal correction to Enthalpy 0.235309 Eh
Thermal correction to Gibbs Free Energy 0.184367 Eh
Sum of electronic and zero-point Energies -388.870101 Eh
Sum of electronic and thermal Energies -388.858675 Eh
Sum of electronic and thermal Enthalpies -388.857731 Eh
Sum of electronic and thermal Free Energies -388.908672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2104 1.5700 0.1500 2.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2699 -57.4062 -55.2459 -8.2798 -0.4521 -0.9951

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