GENERAL INFO

Title: 000285966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O6
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: -1030.07509675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 -2.5948 -1.6420 3.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6001 -108.3875 -132.9930 0.0616 0.2427 -7.4174

JOB |

Energies

Energy Value Units
SCF Done: -1030.07517477 Eh
Zero-point correction 0.259531 Eh
Thermal correction to Energy 0.279868 Eh
Thermal correction to Enthalpy 0.280812 Eh
Thermal correction to Gibbs Free Energy 0.209642 Eh
Sum of electronic and zero-point Energies -1029.815644 Eh
Sum of electronic and thermal Energies -1029.795307 Eh
Sum of electronic and thermal Enthalpies -1029.794363 Eh
Sum of electronic and thermal Free Energies -1029.865533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -2.1697 -2.1734 3.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5966 -106.1891 -135.3976 -0.0532 0.0795 -1.5118

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