GENERAL INFO

Title: 000145330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79423
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: -425.964625825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 -1.0736 -0.7951 1.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4441 -60.7305 -62.3207 -2.0416 -1.2612 1.8552

JOB |

Energies

Energy Value Units
SCF Done: -425.964636869 Eh
Zero-point correction 0.206862 Eh
Thermal correction to Energy 0.217535 Eh
Thermal correction to Enthalpy 0.218479 Eh
Thermal correction to Gibbs Free Energy 0.170984 Eh
Sum of electronic and zero-point Energies -425.757775 Eh
Sum of electronic and thermal Energies -425.747102 Eh
Sum of electronic and thermal Enthalpies -425.746158 Eh
Sum of electronic and thermal Free Energies -425.793653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2760 -1.3149 -0.1544 1.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3164 -59.9528 -63.3211 1.8566 1.0911 0.8491

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