GENERAL INFO

Title: 000227404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O
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: -428.379792318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4330 0.8640 1.5400 2.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1177 -62.2223 -65.1558 -5.0999 -6.7267 0.1269

JOB |

Energies

Energy Value Units
SCF Done: -428.379752502 Eh
Zero-point correction 0.255151 Eh
Thermal correction to Energy 0.266183 Eh
Thermal correction to Enthalpy 0.267127 Eh
Thermal correction to Gibbs Free Energy 0.218560 Eh
Sum of electronic and zero-point Energies -428.124602 Eh
Sum of electronic and thermal Energies -428.113570 Eh
Sum of electronic and thermal Enthalpies -428.112626 Eh
Sum of electronic and thermal Free Energies -428.161193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4258 -0.8539 1.5523 2.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8893 -62.3816 -65.1009 -5.0755 6.7328 -0.0961

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