GENERAL INFO

Title: 000277454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.323199603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6130 2.9357 0.8797 3.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2468 -100.1219 -94.1696 6.5908 3.0147 -4.9925

JOB |

Energies

Energy Value Units
SCF Done: -733.323178886 Eh
Zero-point correction 0.330305 Eh
Thermal correction to Energy 0.346829 Eh
Thermal correction to Enthalpy 0.347773 Eh
Thermal correction to Gibbs Free Energy 0.286948 Eh
Sum of electronic and zero-point Energies -732.992874 Eh
Sum of electronic and thermal Energies -732.976350 Eh
Sum of electronic and thermal Enthalpies -732.975406 Eh
Sum of electronic and thermal Free Energies -733.036231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5045 -2.9779 -0.9284 3.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8169 -100.4168 -94.4311 -6.5369 -3.0311 -5.3502

Report data Creative Commons License
This HTML file Creative Commons License