GENERAL INFO

Title: 000080225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50774
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: -389.144949162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7210 -0.0020 2.7330 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7563 -56.2117 -61.7592 0.0154 2.6880 0.0273

JOB |

Energies

Energy Value Units
SCF Done: -389.144948805 Eh
Zero-point correction 0.222247 Eh
Thermal correction to Energy 0.234182 Eh
Thermal correction to Enthalpy 0.235126 Eh
Thermal correction to Gibbs Free Energy 0.184109 Eh
Sum of electronic and zero-point Energies -388.922702 Eh
Sum of electronic and thermal Energies -388.910767 Eh
Sum of electronic and thermal Enthalpies -388.909823 Eh
Sum of electronic and thermal Free Energies -388.960840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 0.0173 -2.7331 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7414 -56.2121 -61.9037 -0.0022 2.6804 0.0373

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