GENERAL INFO

Title: 000137904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70636
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: -389.141442530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 0.4336 1.6252 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4516 -57.3068 -59.6314 0.1959 -3.1031 -0.8004

JOB |

Energies

Energy Value Units
SCF Done: -389.141427518 Eh
Zero-point correction 0.223167 Eh
Thermal correction to Energy 0.233777 Eh
Thermal correction to Enthalpy 0.234721 Eh
Thermal correction to Gibbs Free Energy 0.188390 Eh
Sum of electronic and zero-point Energies -388.918261 Eh
Sum of electronic and thermal Energies -388.907651 Eh
Sum of electronic and thermal Enthalpies -388.906706 Eh
Sum of electronic and thermal Free Energies -388.953038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9190 -0.5305 -1.6057 1.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3704 -57.4049 -59.6761 -0.0021 3.1032 -0.8934

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