GENERAL INFO

Title: 000104539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.514279046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9461 -0.5678 -2.3053 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6252 -76.6994 -79.2793 5.1696 9.7132 -1.2112

JOB |

Energies

Energy Value Units
SCF Done: -542.514256638 Eh
Zero-point correction 0.266178 Eh
Thermal correction to Energy 0.280223 Eh
Thermal correction to Enthalpy 0.281167 Eh
Thermal correction to Gibbs Free Energy 0.223655 Eh
Sum of electronic and zero-point Energies -542.248078 Eh
Sum of electronic and thermal Energies -542.234034 Eh
Sum of electronic and thermal Enthalpies -542.233090 Eh
Sum of electronic and thermal Free Energies -542.290602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 0.8280 -2.2837 3.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7543 -77.3926 -79.4710 6.4338 -9.4098 1.8614

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