GENERAL INFO

Title: 000229888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141265
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: -773.527147888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7299 -0.3109 -1.2377 1.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1395 -105.1227 -110.2617 -6.1634 -0.9057 4.2795

JOB |

Energies

Energy Value Units
SCF Done: -773.527171952 Eh
Zero-point correction 0.363745 Eh
Thermal correction to Energy 0.382769 Eh
Thermal correction to Enthalpy 0.383714 Eh
Thermal correction to Gibbs Free Energy 0.312865 Eh
Sum of electronic and zero-point Energies -773.163427 Eh
Sum of electronic and thermal Energies -773.144403 Eh
Sum of electronic and thermal Enthalpies -773.143458 Eh
Sum of electronic and thermal Free Energies -773.214306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3199 0.7660 1.2135 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4793 -108.2288 -111.3885 4.6821 -0.2311 2.6984

Report data Creative Commons License
This HTML file Creative Commons License