GENERAL INFO

Title: 000113242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87694
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: -542.566076280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6419 -1.1420 0.2504 1.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7617 -70.7679 -83.6241 -4.4012 0.3542 -2.3493

JOB |

Energies

Energy Value Units
SCF Done: -542.566056232 Eh
Zero-point correction 0.267674 Eh
Thermal correction to Energy 0.282071 Eh
Thermal correction to Enthalpy 0.283015 Eh
Thermal correction to Gibbs Free Energy 0.227274 Eh
Sum of electronic and zero-point Energies -542.298382 Eh
Sum of electronic and thermal Energies -542.283985 Eh
Sum of electronic and thermal Enthalpies -542.283041 Eh
Sum of electronic and thermal Free Energies -542.338782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6581 1.1387 0.2227 1.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9595 -70.3246 -83.7779 -4.2980 -0.1303 1.8555

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