GENERAL INFO

Title: 000125048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 6
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: -1032.43711154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8752 3.9773 0.2291 4.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7373 -127.0870 -122.8362 -16.8370 6.8442 -0.6624

JOB |

Energies

Energy Value Units
SCF Done: -1032.43705797 Eh
Zero-point correction 0.306880 Eh
Thermal correction to Energy 0.327164 Eh
Thermal correction to Enthalpy 0.328108 Eh
Thermal correction to Gibbs Free Energy 0.258083 Eh
Sum of electronic and zero-point Energies -1032.130178 Eh
Sum of electronic and thermal Energies -1032.109894 Eh
Sum of electronic and thermal Enthalpies -1032.108950 Eh
Sum of electronic and thermal Free Energies -1032.178975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6337 4.0888 -0.0010 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0574 -129.3222 -125.3872 17.0749 7.5630 -2.8023

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