GENERAL INFO

Title: 000225044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134929
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: -428.340314424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 -1.4657 -0.3475 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8679 -65.5968 -62.4111 -2.8482 -1.5991 0.7000

JOB |

Energies

Energy Value Units
SCF Done: -428.340308063 Eh
Zero-point correction 0.250882 Eh
Thermal correction to Energy 0.263619 Eh
Thermal correction to Enthalpy 0.264563 Eh
Thermal correction to Gibbs Free Energy 0.210244 Eh
Sum of electronic and zero-point Energies -428.089426 Eh
Sum of electronic and thermal Energies -428.076689 Eh
Sum of electronic and thermal Enthalpies -428.075745 Eh
Sum of electronic and thermal Free Energies -428.130064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2281 1.4570 -0.3859 1.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8702 -65.6161 -62.4305 -2.9516 1.7093 -0.5568

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