GENERAL INFO

Title: 000144148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77429
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: -428.359083942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 -0.3602 1.4091 1.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8002 -59.2641 -65.1428 0.4770 -0.1240 -1.7732

JOB |

Energies

Energy Value Units
SCF Done: -428.359048049 Eh
Zero-point correction 0.248574 Eh
Thermal correction to Energy 0.262253 Eh
Thermal correction to Enthalpy 0.263197 Eh
Thermal correction to Gibbs Free Energy 0.208710 Eh
Sum of electronic and zero-point Energies -428.110474 Eh
Sum of electronic and thermal Energies -428.096795 Eh
Sum of electronic and thermal Enthalpies -428.095851 Eh
Sum of electronic and thermal Free Energies -428.150338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3599 0.1761 1.4155 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3499 -59.8126 -64.9615 -1.3758 -0.7414 1.9378

Report data Creative Commons License
This HTML file Creative Commons License