GENERAL INFO

Title: 000111132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 O 3
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: -1191.16953313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 -3.9878 0.8488 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6812 -159.8033 -164.5938 -9.4424 -8.8543 -5.0441

JOB |

Energies

Energy Value Units
SCF Done: -1191.16946000 Eh
Zero-point correction 0.421865 Eh
Thermal correction to Energy 0.444828 Eh
Thermal correction to Enthalpy 0.445772 Eh
Thermal correction to Gibbs Free Energy 0.369080 Eh
Sum of electronic and zero-point Energies -1190.747595 Eh
Sum of electronic and thermal Energies -1190.724632 Eh
Sum of electronic and thermal Enthalpies -1190.723688 Eh
Sum of electronic and thermal Free Energies -1190.800380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3121 4.1099 -0.0486 4.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2869 -157.4470 -166.3131 -6.7647 10.7387 3.5468

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