GENERAL INFO

Title: 000107575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84920
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: -542.532607937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3865 0.4130 2.7863 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8553 -78.1267 -81.6456 1.1319 -11.8473 1.0582

JOB |

Energies

Energy Value Units
SCF Done: -542.532603507 Eh
Zero-point correction 0.266729 Eh
Thermal correction to Energy 0.281521 Eh
Thermal correction to Enthalpy 0.282465 Eh
Thermal correction to Gibbs Free Energy 0.224090 Eh
Sum of electronic and zero-point Energies -542.265875 Eh
Sum of electronic and thermal Energies -542.251082 Eh
Sum of electronic and thermal Enthalpies -542.250138 Eh
Sum of electronic and thermal Free Energies -542.308513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3746 -0.3821 -2.8009 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7207 -78.1395 -81.9446 -1.2458 11.9355 1.2815

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