GENERAL INFO

Title: 000221716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130725
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: -773.509969517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4419 0.1408 2.1903 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1409 -107.0265 -111.9337 1.3747 -1.0928 1.1443

JOB |

Energies

Energy Value Units
SCF Done: -773.509981875 Eh
Zero-point correction 0.363712 Eh
Thermal correction to Energy 0.382649 Eh
Thermal correction to Enthalpy 0.383593 Eh
Thermal correction to Gibbs Free Energy 0.316409 Eh
Sum of electronic and zero-point Energies -773.146270 Eh
Sum of electronic and thermal Energies -773.127333 Eh
Sum of electronic and thermal Enthalpies -773.126389 Eh
Sum of electronic and thermal Free Energies -773.193572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 -0.2577 -2.1714 2.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5591 -106.7528 -111.8503 -1.4850 1.7417 0.8062

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