GENERAL INFO

Title: 000158370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1297.80693265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1932 1.1674 3.0653 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0962 -149.7475 -156.0547 0.1532 -1.9381 -4.5286

JOB |

Energies

Energy Value Units
SCF Done: -1297.80690241 Eh
Zero-point correction 0.342407 Eh
Thermal correction to Energy 0.365689 Eh
Thermal correction to Enthalpy 0.366633 Eh
Thermal correction to Gibbs Free Energy 0.286461 Eh
Sum of electronic and zero-point Energies -1297.464495 Eh
Sum of electronic and thermal Energies -1297.441213 Eh
Sum of electronic and thermal Enthalpies -1297.440269 Eh
Sum of electronic and thermal Free Energies -1297.520442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9092 -0.4351 -3.5075 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0168 -148.4049 -157.8519 -0.4053 0.7119 -2.9762

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