GENERAL INFO

Title: 000006448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.913025291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2275 1.4598 0.9805 2.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2603 -88.0267 -86.7504 -7.7867 -4.4376 -2.6640

JOB |

Energies

Energy Value Units
SCF Done: -618.913060819 Eh
Zero-point correction 0.295927 Eh
Thermal correction to Energy 0.310150 Eh
Thermal correction to Enthalpy 0.311094 Eh
Thermal correction to Gibbs Free Energy 0.255438 Eh
Sum of electronic and zero-point Energies -618.617134 Eh
Sum of electronic and thermal Energies -618.602911 Eh
Sum of electronic and thermal Enthalpies -618.601967 Eh
Sum of electronic and thermal Free Energies -618.657623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2147 -1.7283 0.3725 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1031 -89.9431 -85.0220 8.7101 -2.0961 1.1595

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