GENERAL INFO

Title: 000186364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1187.88451855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2398 0.6490 1.8032 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3230 -143.5656 -143.7292 -6.8520 -9.5190 3.9509

JOB |

Energies

Energy Value Units
SCF Done: -1187.88451861 Eh
Zero-point correction 0.370262 Eh
Thermal correction to Energy 0.393851 Eh
Thermal correction to Enthalpy 0.394796 Eh
Thermal correction to Gibbs Free Energy 0.312987 Eh
Sum of electronic and zero-point Energies -1187.514257 Eh
Sum of electronic and thermal Energies -1187.490667 Eh
Sum of electronic and thermal Enthalpies -1187.489723 Eh
Sum of electronic and thermal Free Energies -1187.571531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8339 -1.1437 -2.0053 2.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6943 -148.3796 -145.3020 9.2011 11.1565 0.2568

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