GENERAL INFO

Title: 000284300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.890021049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 1.0619 0.4516 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6409 -91.5085 -94.3360 -0.6201 -0.2869 7.4800

JOB |

Energies

Energy Value Units
SCF Done: -657.890017154 Eh
Zero-point correction 0.311466 Eh
Thermal correction to Energy 0.326553 Eh
Thermal correction to Enthalpy 0.327497 Eh
Thermal correction to Gibbs Free Energy 0.269351 Eh
Sum of electronic and zero-point Energies -657.578551 Eh
Sum of electronic and thermal Energies -657.563464 Eh
Sum of electronic and thermal Enthalpies -657.562520 Eh
Sum of electronic and thermal Free Energies -657.620666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7104 1.2591 -0.2941 2.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7368 -85.7444 -100.5690 -2.0782 0.4090 -0.0170

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