GENERAL INFO

Title: 000225393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3
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: -735.657404654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9601 -0.0871 -0.9442 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9504 -96.1302 -97.0151 2.2966 4.9337 -3.3598

JOB |

Energies

Energy Value Units
SCF Done: -735.657358909 Eh
Zero-point correction 0.371949 Eh
Thermal correction to Energy 0.391470 Eh
Thermal correction to Enthalpy 0.392415 Eh
Thermal correction to Gibbs Free Energy 0.323161 Eh
Sum of electronic and zero-point Energies -735.285410 Eh
Sum of electronic and thermal Energies -735.265888 Eh
Sum of electronic and thermal Enthalpies -735.264944 Eh
Sum of electronic and thermal Free Energies -735.334198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9305 0.0247 0.9769 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6183 -94.3023 -98.2117 0.1668 5.5721 1.7120

Report data Creative Commons License
This HTML file Creative Commons License