GENERAL INFO

Title: 000089193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58226
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: -501.135447697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9333 -2.3569 -1.3523 3.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8135 -59.5367 -66.8691 -0.5795 -1.2603 -0.3572

JOB |

Energies

Energy Value Units
SCF Done: -501.135461632 Eh
Zero-point correction 0.210099 Eh
Thermal correction to Energy 0.222200 Eh
Thermal correction to Enthalpy 0.223145 Eh
Thermal correction to Gibbs Free Energy 0.173104 Eh
Sum of electronic and zero-point Energies -500.925363 Eh
Sum of electronic and thermal Energies -500.913261 Eh
Sum of electronic and thermal Enthalpies -500.912317 Eh
Sum of electronic and thermal Free Energies -500.962358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9760 -2.3157 1.3618 3.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8306 -59.8053 -66.9154 0.8254 -1.1458 0.5008

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