GENERAL INFO

Title: 000143418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77957
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: -428.370208431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 0.3157 -0.0194 0.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4784 -64.5814 -65.7955 -1.4534 0.4242 0.5839

JOB |

Energies

Energy Value Units
SCF Done: -428.370196365 Eh
Zero-point correction 0.249585 Eh
Thermal correction to Energy 0.262774 Eh
Thermal correction to Enthalpy 0.263718 Eh
Thermal correction to Gibbs Free Energy 0.210214 Eh
Sum of electronic and zero-point Energies -428.120611 Eh
Sum of electronic and thermal Energies -428.107422 Eh
Sum of electronic and thermal Enthalpies -428.106478 Eh
Sum of electronic and thermal Free Energies -428.159982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 0.2678 0.0068 0.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3771 -64.6673 -65.8199 1.2111 0.3775 -0.5870

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