GENERAL INFO

Title: 000188147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 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: -1337.92744163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8341 0.1576 1.4423 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6474 -133.4124 -183.1813 -1.0380 -7.3989 -0.3203

JOB |

Energies

Energy Value Units
SCF Done: -1337.92739808 Eh
Zero-point correction 0.360833 Eh
Thermal correction to Energy 0.386956 Eh
Thermal correction to Enthalpy 0.387900 Eh
Thermal correction to Gibbs Free Energy 0.302117 Eh
Sum of electronic and zero-point Energies -1337.566565 Eh
Sum of electronic and thermal Energies -1337.540442 Eh
Sum of electronic and thermal Enthalpies -1337.539498 Eh
Sum of electronic and thermal Free Energies -1337.625281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8214 -0.1627 1.4578 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2465 -133.4399 -183.1763 0.1097 7.6158 -2.0805

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