GENERAL INFO

Title: 000167687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103345
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: -1260.73651364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5772 -2.3323 0.5672 6.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6239 -151.6654 -150.6391 -15.4326 -1.4215 3.8596

JOB |

Energies

Energy Value Units
SCF Done: -1260.73652394 Eh
Zero-point correction 0.342755 Eh
Thermal correction to Energy 0.366387 Eh
Thermal correction to Enthalpy 0.367332 Eh
Thermal correction to Gibbs Free Energy 0.288896 Eh
Sum of electronic and zero-point Energies -1260.393769 Eh
Sum of electronic and thermal Energies -1260.370136 Eh
Sum of electronic and thermal Enthalpies -1260.369192 Eh
Sum of electronic and thermal Free Energies -1260.447628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6985 -2.0914 0.1320 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4225 -150.9701 -150.0209 -15.7594 -2.8361 3.2793

Report data Creative Commons License
This HTML file Creative Commons License