GENERAL INFO

Title: 000061313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -502.332710470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2152 -1.3509 0.2144 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9960 -71.6425 -68.0471 -5.3939 -2.0161 1.0142

JOB |

Energies

Energy Value Units
SCF Done: -502.332714333 Eh
Zero-point correction 0.231715 Eh
Thermal correction to Energy 0.245721 Eh
Thermal correction to Enthalpy 0.246665 Eh
Thermal correction to Gibbs Free Energy 0.188904 Eh
Sum of electronic and zero-point Energies -502.100999 Eh
Sum of electronic and thermal Energies -502.086993 Eh
Sum of electronic and thermal Enthalpies -502.086049 Eh
Sum of electronic and thermal Free Energies -502.143810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2107 -1.3648 -0.1370 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1470 -71.9835 -67.8235 -4.8234 -3.2990 -0.0578

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