GENERAL INFO

Title: 000080800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50390
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: -542.543849651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1161 0.7499 1.2423 1.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7061 -80.0247 -76.7516 0.5519 -0.0138 4.5272

JOB |

Energies

Energy Value Units
SCF Done: -542.543809223 Eh
Zero-point correction 0.269040 Eh
Thermal correction to Energy 0.282505 Eh
Thermal correction to Enthalpy 0.283449 Eh
Thermal correction to Gibbs Free Energy 0.226879 Eh
Sum of electronic and zero-point Energies -542.274769 Eh
Sum of electronic and thermal Energies -542.261304 Eh
Sum of electronic and thermal Enthalpies -542.260360 Eh
Sum of electronic and thermal Free Energies -542.316930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0766 -1.4799 0.0439 1.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2689 -73.6517 -83.2171 0.7365 0.2050 0.1487

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