GENERAL INFO

Title: 000112005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.369004709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8383 0.3110 -2.0127 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9674 -74.9911 -72.8413 -4.1982 -2.1692 0.4173

JOB |

Energies

Energy Value Units
SCF Done: -540.368943718 Eh
Zero-point correction 0.238872 Eh
Thermal correction to Energy 0.251110 Eh
Thermal correction to Enthalpy 0.252054 Eh
Thermal correction to Gibbs Free Energy 0.202302 Eh
Sum of electronic and zero-point Energies -540.130071 Eh
Sum of electronic and thermal Energies -540.117834 Eh
Sum of electronic and thermal Enthalpies -540.116890 Eh
Sum of electronic and thermal Free Energies -540.166642 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7544 -0.8845 -1.9151 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1981 -74.9664 -73.5340 -4.8850 0.1651 1.1007

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