GENERAL INFO

Title: 000126332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 6
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: -1260.73227520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1416 -1.1812 -4.2869 5.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8302 -148.4878 -148.8127 -8.9709 -11.8230 -16.5936

JOB |

Energies

Energy Value Units
SCF Done: -1260.73210147 Eh
Zero-point correction 0.342013 Eh
Thermal correction to Energy 0.365803 Eh
Thermal correction to Enthalpy 0.366747 Eh
Thermal correction to Gibbs Free Energy 0.287404 Eh
Sum of electronic and zero-point Energies -1260.390088 Eh
Sum of electronic and thermal Energies -1260.366299 Eh
Sum of electronic and thermal Enthalpies -1260.365355 Eh
Sum of electronic and thermal Free Energies -1260.444697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9312 -1.7419 -4.2459 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9838 -153.0177 -145.3865 -9.8579 -11.2509 -16.7456

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