GENERAL INFO

Title: 000231562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O
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: -508.074491527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 0.0135 1.4152 1.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5987 -78.1565 -79.5017 -1.5933 4.5189 -0.5301

JOB |

Energies

Energy Value Units
SCF Done: -508.074481232 Eh
Zero-point correction 0.328938 Eh
Thermal correction to Energy 0.345295 Eh
Thermal correction to Enthalpy 0.346239 Eh
Thermal correction to Gibbs Free Energy 0.284424 Eh
Sum of electronic and zero-point Energies -507.745544 Eh
Sum of electronic and thermal Energies -507.729186 Eh
Sum of electronic and thermal Enthalpies -507.728242 Eh
Sum of electronic and thermal Free Energies -507.790057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2069 0.0068 -1.4162 1.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4977 -78.2112 -79.5640 1.5766 4.4932 0.4288

Report data Creative Commons License
This HTML file Creative Commons License