GENERAL INFO

Title: 000000454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5055
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: -389.130055884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3196 2.7159 -0.0638 3.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6214 -59.6664 -56.0651 12.1434 -0.3008 0.1190

JOB |

Energies

Energy Value Units
SCF Done: -389.130059209 Eh
Zero-point correction 0.222076 Eh
Thermal correction to Energy 0.233955 Eh
Thermal correction to Enthalpy 0.234899 Eh
Thermal correction to Gibbs Free Energy 0.182921 Eh
Sum of electronic and zero-point Energies -388.907984 Eh
Sum of electronic and thermal Energies -388.896105 Eh
Sum of electronic and thermal Enthalpies -388.895160 Eh
Sum of electronic and thermal Free Energies -388.947138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 2.7220 0.0030 3.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8117 -59.8423 -56.0615 12.4942 0.0126 -0.0012

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