GENERAL INFO

Title: 000095087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1409.40679567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8096 1.4393 -2.2654 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1462 -146.1754 -163.8719 1.0768 -10.1660 2.3413

JOB |

Energies

Energy Value Units
SCF Done: -1409.40676862 Eh
Zero-point correction 0.343786 Eh
Thermal correction to Energy 0.373360 Eh
Thermal correction to Enthalpy 0.374304 Eh
Thermal correction to Gibbs Free Energy 0.279339 Eh
Sum of electronic and zero-point Energies -1409.062983 Eh
Sum of electronic and thermal Energies -1409.033409 Eh
Sum of electronic and thermal Enthalpies -1409.032465 Eh
Sum of electronic and thermal Free Energies -1409.127430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 -1.6004 -2.2869 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0145 -142.7918 -163.4241 9.0012 11.0082 1.4085

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