GENERAL INFO

Title: 000243785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.381524505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 1.8193 0.2578 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8676 -80.1071 -77.7953 -4.3857 0.3256 0.8254

JOB |

Energies

Energy Value Units
SCF Done: -541.381479069 Eh
Zero-point correction 0.247899 Eh
Thermal correction to Energy 0.260637 Eh
Thermal correction to Enthalpy 0.261581 Eh
Thermal correction to Gibbs Free Energy 0.208451 Eh
Sum of electronic and zero-point Energies -541.133580 Eh
Sum of electronic and thermal Energies -541.120843 Eh
Sum of electronic and thermal Enthalpies -541.119898 Eh
Sum of electronic and thermal Free Energies -541.173028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2290 1.8256 -0.2789 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5335 -80.2533 -77.7718 3.9992 0.2567 -0.8432

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