GENERAL INFO

Title: 000156341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1338.12009317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 -4.6414 -0.2823 4.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9632 -183.7107 -164.4661 -7.1951 -3.1619 -8.7967

JOB |

Energies

Energy Value Units
SCF Done: -1338.12016835 Eh
Zero-point correction 0.376455 Eh
Thermal correction to Energy 0.401822 Eh
Thermal correction to Enthalpy 0.402766 Eh
Thermal correction to Gibbs Free Energy 0.319241 Eh
Sum of electronic and zero-point Energies -1337.743713 Eh
Sum of electronic and thermal Energies -1337.718346 Eh
Sum of electronic and thermal Enthalpies -1337.717402 Eh
Sum of electronic and thermal Free Energies -1337.800927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9747 -4.7033 0.1571 4.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6579 -185.3211 -163.1454 -8.7472 -2.8190 -6.5695

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