GENERAL INFO

Title: 000181917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105894
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: -1411.72158989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2846 1.7140 0.5207 4.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9019 -160.7816 -160.8301 14.4598 11.4365 -3.9606

JOB |

Energies

Energy Value Units
SCF Done: -1411.72167111 Eh
Zero-point correction 0.395884 Eh
Thermal correction to Energy 0.421504 Eh
Thermal correction to Enthalpy 0.422448 Eh
Thermal correction to Gibbs Free Energy 0.342938 Eh
Sum of electronic and zero-point Energies -1411.325787 Eh
Sum of electronic and thermal Energies -1411.300167 Eh
Sum of electronic and thermal Enthalpies -1411.299223 Eh
Sum of electronic and thermal Free Energies -1411.378733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1513 -2.0240 -0.4838 4.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1407 -159.0480 -160.4442 -16.5419 -11.8088 -2.9554

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