GENERAL INFO

Title: 000114507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108909
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: -425.993588400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1777 1.1876 -0.2599 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4090 -59.5785 -61.4418 4.9694 -0.2983 -0.2573

JOB |

Energies

Energy Value Units
SCF Done: -425.993582602 Eh
Zero-point correction 0.206668 Eh
Thermal correction to Energy 0.217338 Eh
Thermal correction to Enthalpy 0.218282 Eh
Thermal correction to Gibbs Free Energy 0.171369 Eh
Sum of electronic and zero-point Energies -425.786915 Eh
Sum of electronic and thermal Energies -425.776245 Eh
Sum of electronic and thermal Enthalpies -425.775301 Eh
Sum of electronic and thermal Free Energies -425.822214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1354 -1.3223 0.2838 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4339 -60.1278 -61.4407 -5.6925 0.4049 -0.2205

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