GENERAL INFO

Title: 000073230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1028.83011739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4597 -0.0100 -3.8003 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5790 -103.5769 -127.2038 26.0291 -12.8208 -2.5926

JOB |

Energies

Energy Value Units
SCF Done: -1028.83012025 Eh
Zero-point correction 0.239458 Eh
Thermal correction to Energy 0.257754 Eh
Thermal correction to Enthalpy 0.258698 Eh
Thermal correction to Gibbs Free Energy 0.192808 Eh
Sum of electronic and zero-point Energies -1028.590662 Eh
Sum of electronic and thermal Energies -1028.572366 Eh
Sum of electronic and thermal Enthalpies -1028.571422 Eh
Sum of electronic and thermal Free Energies -1028.637312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -0.1224 -3.7869 3.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9958 -104.7046 -127.8762 26.8070 -14.1900 -2.0991

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