GENERAL INFO

Title: 000137728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.920876999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4550 1.5906 -0.0467 1.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8415 -64.1280 -58.9481 3.5401 -0.1162 -1.8989

JOB |

Energies

Energy Value Units
SCF Done: -425.920872543 Eh
Zero-point correction 0.207150 Eh
Thermal correction to Energy 0.217585 Eh
Thermal correction to Enthalpy 0.218529 Eh
Thermal correction to Gibbs Free Energy 0.172090 Eh
Sum of electronic and zero-point Energies -425.713722 Eh
Sum of electronic and thermal Energies -425.703288 Eh
Sum of electronic and thermal Enthalpies -425.702343 Eh
Sum of electronic and thermal Free Energies -425.748783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4819 1.5785 0.1220 1.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0595 -64.1031 -58.8284 -3.8465 -0.2235 1.5442

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