GENERAL INFO

Title: 000157718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 11
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: -1411.71547382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6801 -0.3674 1.3746 5.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7833 -146.2943 -157.6931 -1.3051 -1.6745 -7.5601

JOB |

Energies

Energy Value Units
SCF Done: -1411.71537050 Eh
Zero-point correction 0.396064 Eh
Thermal correction to Energy 0.421262 Eh
Thermal correction to Enthalpy 0.422206 Eh
Thermal correction to Gibbs Free Energy 0.343374 Eh
Sum of electronic and zero-point Energies -1411.319306 Eh
Sum of electronic and thermal Energies -1411.294108 Eh
Sum of electronic and thermal Enthalpies -1411.293164 Eh
Sum of electronic and thermal Free Energies -1411.371997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7239 0.9813 -0.7580 5.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1183 -160.5031 -143.3399 2.3195 -0.5090 4.0024

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