GENERAL INFO

Title: 000097476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 O 4
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: -1263.95640308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 0.6753 1.8548 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2015 -179.9994 -159.7655 -8.4796 -0.7004 3.1202

JOB |

Energies

Energy Value Units
SCF Done: -1263.95633415 Eh
Zero-point correction 0.378267 Eh
Thermal correction to Energy 0.403886 Eh
Thermal correction to Enthalpy 0.404830 Eh
Thermal correction to Gibbs Free Energy 0.320083 Eh
Sum of electronic and zero-point Energies -1263.578067 Eh
Sum of electronic and thermal Energies -1263.552448 Eh
Sum of electronic and thermal Enthalpies -1263.551504 Eh
Sum of electronic and thermal Free Energies -1263.636251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4664 -0.7468 -1.8372 2.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1650 -180.8905 -159.8350 4.9596 1.0377 3.5517

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