GENERAL INFO

Title: 000237465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.164547269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4809 -0.2969 1.5667 2.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0420 -111.0349 -110.6340 -14.3397 -1.4840 -0.4529

JOB |

Energies

Energy Value Units
SCF Done: -808.164614263 Eh
Zero-point correction 0.317804 Eh
Thermal correction to Energy 0.336049 Eh
Thermal correction to Enthalpy 0.336994 Eh
Thermal correction to Gibbs Free Energy 0.267466 Eh
Sum of electronic and zero-point Energies -807.846810 Eh
Sum of electronic and thermal Energies -807.828565 Eh
Sum of electronic and thermal Enthalpies -807.827621 Eh
Sum of electronic and thermal Free Energies -807.897148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6951 -0.3811 1.3120 2.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2408 -108.9095 -110.5861 -14.0399 0.1313 1.8633

Report data Creative Commons License
This HTML file Creative Commons License