GENERAL INFO

Title: 000292237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24O4
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: -1304.32094282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0480 -0.7150 0.9129 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0137 -157.5953 -170.3786 -7.1740 -14.6282 20.8211

JOB |

Energies

Energy Value Units
SCF Done: -1304.32097145 Eh
Zero-point correction 0.429360 Eh
Thermal correction to Energy 0.456546 Eh
Thermal correction to Enthalpy 0.457491 Eh
Thermal correction to Gibbs Free Energy 0.369614 Eh
Sum of electronic and zero-point Energies -1303.891612 Eh
Sum of electronic and thermal Energies -1303.864425 Eh
Sum of electronic and thermal Enthalpies -1303.863481 Eh
Sum of electronic and thermal Free Energies -1303.951357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9555 -0.7952 -1.0406 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8679 -151.6868 -175.3328 9.1821 -11.5413 -19.8209

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