GENERAL INFO

Title: 000022512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19067
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: -389.145084138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -0.7011 2.7876 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1261 -56.0923 -61.0115 0.0035 -2.7335 1.0461

JOB |

Energies

Energy Value Units
SCF Done: -389.145176219 Eh
Zero-point correction 0.222025 Eh
Thermal correction to Energy 0.234077 Eh
Thermal correction to Enthalpy 0.235022 Eh
Thermal correction to Gibbs Free Energy 0.183297 Eh
Sum of electronic and zero-point Energies -388.923151 Eh
Sum of electronic and thermal Energies -388.911099 Eh
Sum of electronic and thermal Enthalpies -388.910155 Eh
Sum of electronic and thermal Free Energies -388.961879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 1.0197 -2.6877 2.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9656 -56.2452 -60.9913 -0.3335 2.7154 1.4332

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