GENERAL INFO

Title: 000005254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 O 5
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: -1340.25859422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9807 -9.6409 -1.4319 9.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2771 -197.0651 -170.1245 12.0734 3.8442 -8.9021

JOB |

Energies

Energy Value Units
SCF Done: -1340.25860174 Eh
Zero-point correction 0.403988 Eh
Thermal correction to Energy 0.430781 Eh
Thermal correction to Enthalpy 0.431725 Eh
Thermal correction to Gibbs Free Energy 0.346655 Eh
Sum of electronic and zero-point Energies -1339.854614 Eh
Sum of electronic and thermal Energies -1339.827821 Eh
Sum of electronic and thermal Enthalpies -1339.826877 Eh
Sum of electronic and thermal Free Energies -1339.911947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0311 -9.7150 0.6410 9.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1973 -199.6078 -168.6890 -12.1474 3.1050 5.6886

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