GENERAL INFO

Title: 000101746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82561
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: -1297.80271705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1441 -0.2287 -0.0511 0.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5854 -153.0956 -156.9677 -1.7118 9.1182 0.8793

JOB |

Energies

Energy Value Units
SCF Done: -1297.80265216 Eh
Zero-point correction 0.344165 Eh
Thermal correction to Energy 0.366328 Eh
Thermal correction to Enthalpy 0.367272 Eh
Thermal correction to Gibbs Free Energy 0.289030 Eh
Sum of electronic and zero-point Energies -1297.458487 Eh
Sum of electronic and thermal Energies -1297.436325 Eh
Sum of electronic and thermal Enthalpies -1297.435380 Eh
Sum of electronic and thermal Free Energies -1297.513622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1429 0.2230 0.0738 0.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1615 -153.3451 -157.1978 2.3876 -8.4706 1.2927

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