GENERAL INFO

Title: 000147288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 8
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: -1411.06291301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8573 4.1653 4.0788 6.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1377 -147.7972 -179.2693 12.0751 -17.1475 1.9035

JOB |

Energies

Energy Value Units
SCF Done: -1411.06294505 Eh
Zero-point correction 0.345545 Eh
Thermal correction to Energy 0.373836 Eh
Thermal correction to Enthalpy 0.374780 Eh
Thermal correction to Gibbs Free Energy 0.284278 Eh
Sum of electronic and zero-point Energies -1410.717400 Eh
Sum of electronic and thermal Energies -1410.689109 Eh
Sum of electronic and thermal Enthalpies -1410.688165 Eh
Sum of electronic and thermal Free Energies -1410.778667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7391 4.3751 -3.9384 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8595 -147.4386 -179.0517 -12.8384 -17.7225 -0.0258

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