GENERAL INFO

Title: 000250104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.561607407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 1.8709 -0.4495 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1389 -83.7999 -82.7409 9.1348 -4.2108 2.7001

JOB |

Energies

Energy Value Units
SCF Done: -542.561616626 Eh
Zero-point correction 0.268594 Eh
Thermal correction to Energy 0.283207 Eh
Thermal correction to Enthalpy 0.284151 Eh
Thermal correction to Gibbs Free Energy 0.226783 Eh
Sum of electronic and zero-point Energies -542.293023 Eh
Sum of electronic and thermal Energies -542.278410 Eh
Sum of electronic and thermal Enthalpies -542.277466 Eh
Sum of electronic and thermal Free Energies -542.334833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1453 1.8800 0.4312 1.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6229 -84.0591 -82.6824 -8.7766 -4.0372 -2.7635

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