GENERAL INFO

Title: 000122554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90482
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: -389.146891536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 -1.4755 0.7466 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5376 -59.0184 -57.2051 0.1354 -0.3930 1.0816

JOB |

Energies

Energy Value Units
SCF Done: -389.146893679 Eh
Zero-point correction 0.224505 Eh
Thermal correction to Energy 0.234696 Eh
Thermal correction to Enthalpy 0.235641 Eh
Thermal correction to Gibbs Free Energy 0.190447 Eh
Sum of electronic and zero-point Energies -388.922389 Eh
Sum of electronic and thermal Energies -388.912197 Eh
Sum of electronic and thermal Enthalpies -388.911253 Eh
Sum of electronic and thermal Free Energies -388.956447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 1.4925 0.7096 1.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5498 -59.0302 -57.1592 0.2172 0.4289 -1.0346

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