GENERAL INFO

Title: 000240201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.102616777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2049 0.5694 1.5628 2.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8933 -87.8406 -87.2776 2.6487 0.7968 0.0999

JOB |

Energies

Energy Value Units
SCF Done: -620.102606407 Eh
Zero-point correction 0.319941 Eh
Thermal correction to Energy 0.334524 Eh
Thermal correction to Enthalpy 0.335469 Eh
Thermal correction to Gibbs Free Energy 0.280608 Eh
Sum of electronic and zero-point Energies -619.782666 Eh
Sum of electronic and thermal Energies -619.768082 Eh
Sum of electronic and thermal Enthalpies -619.767138 Eh
Sum of electronic and thermal Free Energies -619.821999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 0.5875 1.5559 2.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0010 -87.7968 -87.3194 2.6859 0.7134 0.0767

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