GENERAL INFO

Title: 000098025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -814.162570850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5355 1.3227 -0.2396 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6359 -106.5449 -114.3294 -3.5651 6.6569 -1.3355

JOB |

Energies

Energy Value Units
SCF Done: -814.162620476 Eh
Zero-point correction 0.425754 Eh
Thermal correction to Energy 0.448277 Eh
Thermal correction to Enthalpy 0.449221 Eh
Thermal correction to Gibbs Free Energy 0.372799 Eh
Sum of electronic and zero-point Energies -813.736866 Eh
Sum of electronic and thermal Energies -813.714344 Eh
Sum of electronic and thermal Enthalpies -813.713399 Eh
Sum of electronic and thermal Free Energies -813.789821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 -1.3148 -0.1891 1.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6475 -106.5824 -113.1830 -4.1490 -6.6765 0.9246

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