GENERAL INFO

Title: 000089226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58205
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: -389.123660934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5001 1.9247 1.1727 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6475 -58.6674 -57.3479 -7.6803 -3.7682 -1.0182

JOB |

Energies

Energy Value Units
SCF Done: -389.123689400 Eh
Zero-point correction 0.222054 Eh
Thermal correction to Energy 0.233737 Eh
Thermal correction to Enthalpy 0.234681 Eh
Thermal correction to Gibbs Free Energy 0.183956 Eh
Sum of electronic and zero-point Energies -388.901636 Eh
Sum of electronic and thermal Energies -388.889953 Eh
Sum of electronic and thermal Enthalpies -388.889008 Eh
Sum of electronic and thermal Free Energies -388.939734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4660 2.2516 -0.4237 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7392 -59.5942 -56.8309 8.8978 -0.8272 0.3730

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