GENERAL INFO

Title: 000231154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H26O4
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: -1419.73921434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0875 -1.2634 -2.0678 2.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8075 -172.2607 -186.1200 -8.4448 7.2939 5.0126

JOB |

Energies

Energy Value Units
SCF Done: -1419.73916126 Eh
Zero-point correction 0.468967 Eh
Thermal correction to Energy 0.498297 Eh
Thermal correction to Enthalpy 0.499242 Eh
Thermal correction to Gibbs Free Energy 0.404577 Eh
Sum of electronic and zero-point Energies -1419.270194 Eh
Sum of electronic and thermal Energies -1419.240864 Eh
Sum of electronic and thermal Enthalpies -1419.239920 Eh
Sum of electronic and thermal Free Energies -1419.334584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 1.5466 1.8341 2.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6066 -177.7818 -189.5859 6.6227 -4.1864 6.7637

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