GENERAL INFO

Title: 000239190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144911
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: -541.241142966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7911 -0.3597 0.4470 1.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9703 -75.7365 -76.1314 -0.1106 -2.6589 0.9801

JOB |

Energies

Energy Value Units
SCF Done: -541.241104440 Eh
Zero-point correction 0.244984 Eh
Thermal correction to Energy 0.257907 Eh
Thermal correction to Enthalpy 0.258851 Eh
Thermal correction to Gibbs Free Energy 0.206349 Eh
Sum of electronic and zero-point Energies -540.996120 Eh
Sum of electronic and thermal Energies -540.983198 Eh
Sum of electronic and thermal Enthalpies -540.982254 Eh
Sum of electronic and thermal Free Energies -541.034755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8003 0.3162 -0.4427 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0030 -75.9241 -76.0462 -0.1991 2.7055 0.9078

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