GENERAL INFO

Title: 000240963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O4
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: -1303.19991276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 1.3021 1.1258 2.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6825 -169.4360 -167.6905 -1.0724 14.6017 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -1303.19986289 Eh
Zero-point correction 0.405984 Eh
Thermal correction to Energy 0.432990 Eh
Thermal correction to Enthalpy 0.433934 Eh
Thermal correction to Gibbs Free Energy 0.345718 Eh
Sum of electronic and zero-point Energies -1302.793878 Eh
Sum of electronic and thermal Energies -1302.766873 Eh
Sum of electronic and thermal Enthalpies -1302.765929 Eh
Sum of electronic and thermal Free Energies -1302.854145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2939 0.5941 1.5868 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7604 -170.1325 -168.3617 -6.2315 12.4493 0.7459

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