GENERAL INFO

Title: 000144366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77271
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: -425.961159733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5532 -2.7457 1.1199 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8315 -61.2988 -63.4235 -2.9560 2.7782 -0.7275

JOB |

Energies

Energy Value Units
SCF Done: -425.961150404 Eh
Zero-point correction 0.206601 Eh
Thermal correction to Energy 0.217504 Eh
Thermal correction to Enthalpy 0.218448 Eh
Thermal correction to Gibbs Free Energy 0.170242 Eh
Sum of electronic and zero-point Energies -425.754550 Eh
Sum of electronic and thermal Energies -425.743647 Eh
Sum of electronic and thermal Enthalpies -425.742703 Eh
Sum of electronic and thermal Free Energies -425.790909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1271 2.6699 0.8356 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6077 -62.1730 -63.8475 -2.1215 -2.1899 -0.2638

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