GENERAL INFO

Title: 000292984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O3
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: -814.203019543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8801 -0.8506 1.3261 2.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7498 -116.7266 -113.7204 16.6542 2.3681 0.9816

JOB |

Energies

Energy Value Units
SCF Done: -814.202999754 Eh
Zero-point correction 0.426311 Eh
Thermal correction to Energy 0.449938 Eh
Thermal correction to Enthalpy 0.450882 Eh
Thermal correction to Gibbs Free Energy 0.366554 Eh
Sum of electronic and zero-point Energies -813.776689 Eh
Sum of electronic and thermal Energies -813.753062 Eh
Sum of electronic and thermal Enthalpies -813.752118 Eh
Sum of electronic and thermal Free Energies -813.836446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8731 0.9261 -1.2847 2.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3423 -116.7058 -113.5362 -16.6327 -3.4040 0.9585

Report data Creative Commons License
This HTML file Creative Commons License