GENERAL INFO

Title: 000251314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.937638934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7967 0.4778 2.5664 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9786 -87.7521 -93.9809 1.5372 -2.7534 -2.6768

JOB |

Energies

Energy Value Units
SCF Done: -656.937602171 Eh
Zero-point correction 0.301614 Eh
Thermal correction to Energy 0.318004 Eh
Thermal correction to Enthalpy 0.318948 Eh
Thermal correction to Gibbs Free Energy 0.254340 Eh
Sum of electronic and zero-point Energies -656.635988 Eh
Sum of electronic and thermal Energies -656.619599 Eh
Sum of electronic and thermal Enthalpies -656.618654 Eh
Sum of electronic and thermal Free Energies -656.683263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5089 -2.3836 1.4432 3.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0580 -91.9213 -91.0682 2.6927 0.3319 3.7209

Report data Creative Commons License
This HTML file Creative Commons License