GENERAL INFO

Title: 000161998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.156577371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7816 2.7419 -0.1295 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6361 -65.1953 -60.8739 -12.6892 -0.2062 -1.2810

JOB |

Energies

Energy Value Units
SCF Done: -427.156562396 Eh
Zero-point correction 0.226685 Eh
Thermal correction to Energy 0.239412 Eh
Thermal correction to Enthalpy 0.240356 Eh
Thermal correction to Gibbs Free Energy 0.185679 Eh
Sum of electronic and zero-point Energies -426.929878 Eh
Sum of electronic and thermal Energies -426.917151 Eh
Sum of electronic and thermal Enthalpies -426.916206 Eh
Sum of electronic and thermal Free Energies -426.970883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7679 2.7487 -0.0237 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5040 -65.2722 -60.9764 -12.7155 -0.6356 -1.3881

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