GENERAL INFO

Title: 000085647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.089642643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8946 1.8058 -0.8051 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3897 -69.8658 -67.0015 -11.7520 2.5206 2.9925

JOB |

Energies

Energy Value Units
SCF Done: -501.089637532 Eh
Zero-point correction 0.208795 Eh
Thermal correction to Energy 0.222483 Eh
Thermal correction to Enthalpy 0.223427 Eh
Thermal correction to Gibbs Free Energy 0.164969 Eh
Sum of electronic and zero-point Energies -500.880843 Eh
Sum of electronic and thermal Energies -500.867155 Eh
Sum of electronic and thermal Enthalpies -500.866210 Eh
Sum of electronic and thermal Free Energies -500.924668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 1.8806 0.5368 2.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6297 -70.8316 -66.1321 12.3561 1.0334 -2.1515

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