GENERAL INFO

Title: 000010405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7619
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: -428.395537584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -2.9505 0.0555 2.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2733 -68.5030 -62.2571 0.0021 -0.0172 0.1576

JOB |

Energies

Energy Value Units
SCF Done: -428.395541326 Eh
Zero-point correction 0.249924 Eh
Thermal correction to Energy 0.263387 Eh
Thermal correction to Enthalpy 0.264331 Eh
Thermal correction to Gibbs Free Energy 0.208362 Eh
Sum of electronic and zero-point Energies -428.145617 Eh
Sum of electronic and thermal Energies -428.132154 Eh
Sum of electronic and thermal Enthalpies -428.131210 Eh
Sum of electronic and thermal Free Energies -428.187179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.9510 0.0015 2.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2733 -68.5491 -62.2534 0.0002 -0.0172 0.0114

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