GENERAL INFO

Title: 000161893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 7
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: -1335.91709444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1132 -0.8424 2.1402 4.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8646 -160.3500 -166.7752 -1.2848 12.9055 1.8263

JOB |

Energies

Energy Value Units
SCF Done: -1335.91715328 Eh
Zero-point correction 0.343303 Eh
Thermal correction to Energy 0.369328 Eh
Thermal correction to Enthalpy 0.370272 Eh
Thermal correction to Gibbs Free Energy 0.286962 Eh
Sum of electronic and zero-point Energies -1335.573850 Eh
Sum of electronic and thermal Energies -1335.547825 Eh
Sum of electronic and thermal Enthalpies -1335.546881 Eh
Sum of electronic and thermal Free Energies -1335.630191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 -0.9763 2.0463 4.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4608 -160.3660 -166.8457 -1.7486 12.4611 1.5416

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