GENERAL INFO

Title: 000114503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90117
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: -542.530790146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1388 1.2710 -0.0203 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4922 -80.2706 -77.5211 -4.0669 1.2819 -0.5300

JOB |

Energies

Energy Value Units
SCF Done: -542.530778996 Eh
Zero-point correction 0.272741 Eh
Thermal correction to Energy 0.284154 Eh
Thermal correction to Enthalpy 0.285098 Eh
Thermal correction to Gibbs Free Energy 0.236348 Eh
Sum of electronic and zero-point Energies -542.258038 Eh
Sum of electronic and thermal Energies -542.246625 Eh
Sum of electronic and thermal Enthalpies -542.245681 Eh
Sum of electronic and thermal Free Energies -542.294431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1360 1.2642 0.1521 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5049 -80.3780 -77.4929 3.9719 1.7502 0.1687

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