GENERAL INFO

Title: 000151656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1379.33353168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1923 -2.4216 -0.9574 2.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7552 -180.7542 -178.7904 -0.9018 -3.7074 2.0929

JOB |

Energies

Energy Value Units
SCF Done: -1379.33351205 Eh
Zero-point correction 0.422401 Eh
Thermal correction to Energy 0.447632 Eh
Thermal correction to Enthalpy 0.448576 Eh
Thermal correction to Gibbs Free Energy 0.363781 Eh
Sum of electronic and zero-point Energies -1378.911111 Eh
Sum of electronic and thermal Energies -1378.885880 Eh
Sum of electronic and thermal Enthalpies -1378.884936 Eh
Sum of electronic and thermal Free Energies -1378.969731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5498 2.3798 0.9209 2.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5047 -177.8512 -178.8780 -9.0220 4.6793 0.5495

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