GENERAL INFO

Title: 000017132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11933
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: -542.562508176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7422 1.5563 -0.2269 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8002 -72.8950 -83.7672 -9.5405 -2.2988 1.5331

JOB |

Energies

Energy Value Units
SCF Done: -542.562470057 Eh
Zero-point correction 0.268740 Eh
Thermal correction to Energy 0.283177 Eh
Thermal correction to Enthalpy 0.284122 Eh
Thermal correction to Gibbs Free Energy 0.223976 Eh
Sum of electronic and zero-point Energies -542.293730 Eh
Sum of electronic and thermal Energies -542.279293 Eh
Sum of electronic and thermal Enthalpies -542.278348 Eh
Sum of electronic and thermal Free Energies -542.338494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7404 -1.4786 0.5389 1.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0793 -72.8024 -83.9085 10.1329 0.2120 -0.7783

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