GENERAL INFO

Title: 000252602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O4
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: -1379.27915002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4323 0.4034 0.2672 6.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8411 -176.3012 -182.6247 0.5237 1.2351 9.7859

JOB |

Energies

Energy Value Units
SCF Done: -1379.27913565 Eh
Zero-point correction 0.418455 Eh
Thermal correction to Energy 0.445957 Eh
Thermal correction to Enthalpy 0.446901 Eh
Thermal correction to Gibbs Free Energy 0.355765 Eh
Sum of electronic and zero-point Energies -1378.860680 Eh
Sum of electronic and thermal Energies -1378.833179 Eh
Sum of electronic and thermal Enthalpies -1378.832235 Eh
Sum of electronic and thermal Free Energies -1378.923371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3150 -1.1897 0.5704 6.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3655 -169.4033 -189.2235 0.9097 -3.7793 -2.0729

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