GENERAL INFO

Title: 000114505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1030.04329032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7175 1.4564 -1.0743 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9115 -126.2021 -110.4218 8.8549 13.8830 5.8611

JOB |

Energies

Energy Value Units
SCF Done: -1030.04328816 Eh
Zero-point correction 0.261988 Eh
Thermal correction to Energy 0.281211 Eh
Thermal correction to Enthalpy 0.282155 Eh
Thermal correction to Gibbs Free Energy 0.214321 Eh
Sum of electronic and zero-point Energies -1029.781300 Eh
Sum of electronic and thermal Energies -1029.762077 Eh
Sum of electronic and thermal Enthalpies -1029.761133 Eh
Sum of electronic and thermal Free Energies -1029.828967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6958 1.1855 -1.3788 1.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0929 -122.5387 -113.8216 11.8345 11.4427 8.7647

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