GENERAL INFO

Title: 000078417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53123
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: -427.204311963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1676 2.2560 0.7369 3.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6513 -67.0189 -61.7666 -6.2576 -1.2546 -1.5494

JOB |

Energies

Energy Value Units
SCF Done: -427.204342085 Eh
Zero-point correction 0.228042 Eh
Thermal correction to Energy 0.239592 Eh
Thermal correction to Enthalpy 0.240536 Eh
Thermal correction to Gibbs Free Energy 0.192012 Eh
Sum of electronic and zero-point Energies -426.976300 Eh
Sum of electronic and thermal Energies -426.964750 Eh
Sum of electronic and thermal Enthalpies -426.963806 Eh
Sum of electronic and thermal Free Energies -427.012330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0947 -2.4029 -0.4092 3.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3415 -67.9739 -61.4265 6.4691 0.3154 -0.6867

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