GENERAL INFO

Title: 000106791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 3
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: -734.478743517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1780 1.9966 -0.5637 3.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6679 -92.0302 -101.8992 -1.4895 2.1195 -0.4111

JOB |

Energies

Energy Value Units
SCF Done: -734.478700646 Eh
Zero-point correction 0.352449 Eh
Thermal correction to Energy 0.369380 Eh
Thermal correction to Enthalpy 0.370324 Eh
Thermal correction to Gibbs Free Energy 0.309558 Eh
Sum of electronic and zero-point Energies -734.126251 Eh
Sum of electronic and thermal Energies -734.109321 Eh
Sum of electronic and thermal Enthalpies -734.108376 Eh
Sum of electronic and thermal Free Energies -734.169143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4707 -1.6390 0.5093 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8454 -92.1238 -101.5793 -0.8872 -1.5761 -1.1619

Report data Creative Commons License
This HTML file Creative Commons License