GENERAL INFO

Title: 000097178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.385313095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1772 -0.0740 -0.0278 2.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8380 -62.3774 -61.9932 -1.4846 -1.6225 1.0519

JOB |

Energies

Energy Value Units
SCF Done: -428.385314364 Eh
Zero-point correction 0.254494 Eh
Thermal correction to Energy 0.265284 Eh
Thermal correction to Enthalpy 0.266228 Eh
Thermal correction to Gibbs Free Energy 0.219611 Eh
Sum of electronic and zero-point Energies -428.130821 Eh
Sum of electronic and thermal Energies -428.120030 Eh
Sum of electronic and thermal Enthalpies -428.119086 Eh
Sum of electronic and thermal Free Energies -428.165704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1766 0.0901 0.0276 2.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7576 -62.3396 -62.0562 1.6090 1.5972 1.0484

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