GENERAL INFO

Title: 000219294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O4
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: -1263.90457850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4544 -1.1303 -5.2284 5.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5870 -154.2705 -181.4009 6.8809 29.2225 -1.4446

JOB |

Energies

Energy Value Units
SCF Done: -1263.90457589 Eh
Zero-point correction 0.379701 Eh
Thermal correction to Energy 0.404519 Eh
Thermal correction to Enthalpy 0.405463 Eh
Thermal correction to Gibbs Free Energy 0.319735 Eh
Sum of electronic and zero-point Energies -1263.524875 Eh
Sum of electronic and thermal Energies -1263.500057 Eh
Sum of electronic and thermal Enthalpies -1263.499113 Eh
Sum of electronic and thermal Free Energies -1263.584841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4774 -1.1444 -5.2189 5.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3397 -154.6662 -181.1161 7.0589 29.0926 -2.4203

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