GENERAL INFO

Title: 000092043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60292
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: -1187.83341854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4159 -2.0911 0.2194 2.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1299 -168.0040 -138.2380 -4.1207 0.4718 -11.0155

JOB |

Energies

Energy Value Units
SCF Done: -1187.83341005 Eh
Zero-point correction 0.368433 Eh
Thermal correction to Energy 0.392222 Eh
Thermal correction to Enthalpy 0.393167 Eh
Thermal correction to Gibbs Free Energy 0.310982 Eh
Sum of electronic and zero-point Energies -1187.464977 Eh
Sum of electronic and thermal Energies -1187.441188 Eh
Sum of electronic and thermal Enthalpies -1187.440243 Eh
Sum of electronic and thermal Free Energies -1187.522428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3525 -2.1437 0.0338 2.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1573 -165.8795 -140.3880 -3.4470 0.5561 -13.3840

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