GENERAL INFO

Title: 000078086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53379
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: -389.107047730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 0.5763 -1.7231 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8679 -54.8722 -59.7699 -2.8135 5.7877 -2.5579

JOB |

Energies

Energy Value Units
SCF Done: -389.107056609 Eh
Zero-point correction 0.220970 Eh
Thermal correction to Energy 0.232768 Eh
Thermal correction to Enthalpy 0.233712 Eh
Thermal correction to Gibbs Free Energy 0.183810 Eh
Sum of electronic and zero-point Energies -388.886086 Eh
Sum of electronic and thermal Energies -388.874289 Eh
Sum of electronic and thermal Enthalpies -388.873344 Eh
Sum of electronic and thermal Free Energies -388.923247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2651 -0.4613 1.7513 1.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4860 -55.4711 -59.6504 2.4678 -6.0827 -2.4287

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