GENERAL INFO

Title: 000231038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.539864780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 -1.7352 -1.4723 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7058 -113.1570 -110.2680 -1.3611 -5.3851 -0.1486

JOB |

Energies

Energy Value Units
SCF Done: -773.539749618 Eh
Zero-point correction 0.361287 Eh
Thermal correction to Energy 0.381741 Eh
Thermal correction to Enthalpy 0.382685 Eh
Thermal correction to Gibbs Free Energy 0.309375 Eh
Sum of electronic and zero-point Energies -773.178463 Eh
Sum of electronic and thermal Energies -773.158009 Eh
Sum of electronic and thermal Enthalpies -773.157065 Eh
Sum of electronic and thermal Free Energies -773.230374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0194 1.3902 -1.7935 2.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5510 -113.1356 -110.7988 -0.6376 5.4348 0.8212

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