GENERAL INFO

Title: 000223027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O6
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: -1032.43461995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0055 -3.1504 -2.4122 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6289 -119.4242 -113.6322 -0.7744 -2.5220 10.3617

JOB |

Energies

Energy Value Units
SCF Done: -1032.43458183 Eh
Zero-point correction 0.304431 Eh
Thermal correction to Energy 0.326993 Eh
Thermal correction to Enthalpy 0.327938 Eh
Thermal correction to Gibbs Free Energy 0.249169 Eh
Sum of electronic and zero-point Energies -1032.130151 Eh
Sum of electronic and thermal Energies -1032.107589 Eh
Sum of electronic and thermal Enthalpies -1032.106644 Eh
Sum of electronic and thermal Free Energies -1032.185412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1205 -3.8002 0.6094 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0970 -106.2254 -126.9838 -2.4427 -0.7355 3.7675

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