GENERAL INFO

Title: 000238962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O4
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: -1301.96797846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 1.1339 2.5999 3.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1872 -156.5594 -165.6919 -3.2241 -9.5659 7.5262

JOB |

Energies

Energy Value Units
SCF Done: -1301.96801486 Eh
Zero-point correction 0.385357 Eh
Thermal correction to Energy 0.410540 Eh
Thermal correction to Enthalpy 0.411484 Eh
Thermal correction to Gibbs Free Energy 0.325968 Eh
Sum of electronic and zero-point Energies -1301.582658 Eh
Sum of electronic and thermal Energies -1301.557475 Eh
Sum of electronic and thermal Enthalpies -1301.556531 Eh
Sum of electronic and thermal Free Energies -1301.642047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5907 -2.3073 -2.2801 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7284 -171.8338 -165.6911 -4.9777 6.0465 -9.1798

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