GENERAL INFO

Title: 000228448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O8
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: -1185.14234157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7311 2.6389 -0.4677 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5995 -127.1544 -131.1220 -5.2716 -1.0845 -3.1772

JOB |

Energies

Energy Value Units
SCF Done: -1185.14230495 Eh
Zero-point correction 0.355193 Eh
Thermal correction to Energy 0.382595 Eh
Thermal correction to Enthalpy 0.383539 Eh
Thermal correction to Gibbs Free Energy 0.291851 Eh
Sum of electronic and zero-point Energies -1184.787112 Eh
Sum of electronic and thermal Energies -1184.759710 Eh
Sum of electronic and thermal Enthalpies -1184.758766 Eh
Sum of electronic and thermal Free Energies -1184.850454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5590 -2.1311 -0.8645 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9214 -130.4508 -130.2870 3.6046 -0.2381 2.9592

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