GENERAL INFO

Title: 000145416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79352
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: -501.115556772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3736 -0.5712 0.4865 1.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6060 -64.2804 -70.7027 3.4722 3.6253 -0.8717

JOB |

Energies

Energy Value Units
SCF Done: -501.115553469 Eh
Zero-point correction 0.213805 Eh
Thermal correction to Energy 0.224020 Eh
Thermal correction to Enthalpy 0.224964 Eh
Thermal correction to Gibbs Free Energy 0.177971 Eh
Sum of electronic and zero-point Energies -500.901749 Eh
Sum of electronic and thermal Energies -500.891533 Eh
Sum of electronic and thermal Enthalpies -500.890589 Eh
Sum of electronic and thermal Free Energies -500.937583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3683 0.5951 0.4726 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6260 -64.2992 -70.7477 3.3448 -3.6767 0.7487

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