GENERAL INFO

Title: 000089180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58231
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: -428.391500961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1644 -2.0261 1.6835 2.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7317 -66.9471 -65.4581 3.0605 -2.3531 3.1673

JOB |

Energies

Energy Value Units
SCF Done: -428.391522532 Eh
Zero-point correction 0.249596 Eh
Thermal correction to Energy 0.262720 Eh
Thermal correction to Enthalpy 0.263664 Eh
Thermal correction to Gibbs Free Energy 0.209744 Eh
Sum of electronic and zero-point Energies -428.141926 Eh
Sum of electronic and thermal Energies -428.128803 Eh
Sum of electronic and thermal Enthalpies -428.127859 Eh
Sum of electronic and thermal Free Energies -428.181778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0630 2.1475 1.5972 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7710 -67.4779 -64.7639 3.6734 2.6885 -2.8885

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