GENERAL INFO

Title: 000073160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44728
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: -1030.05472312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7037 0.3378 0.8781 5.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2254 -127.4057 -112.4509 7.0102 -1.8469 -12.0961

JOB |

Energies

Energy Value Units
SCF Done: -1030.05465142 Eh
Zero-point correction 0.262180 Eh
Thermal correction to Energy 0.281369 Eh
Thermal correction to Enthalpy 0.282314 Eh
Thermal correction to Gibbs Free Energy 0.214506 Eh
Sum of electronic and zero-point Energies -1029.792471 Eh
Sum of electronic and thermal Energies -1029.773282 Eh
Sum of electronic and thermal Enthalpies -1029.772338 Eh
Sum of electronic and thermal Free Energies -1029.840145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7072 0.0937 0.9148 5.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1704 -121.7822 -118.2692 6.9561 -0.6981 -14.1491

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