GENERAL INFO

Title: 000191962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 2
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: -1039.91734547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3301 0.0404 1.2727 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6936 -138.6043 -153.7689 -6.6333 7.6282 4.4656

JOB |

Energies

Energy Value Units
SCF Done: -1039.91735312 Eh
Zero-point correction 0.407346 Eh
Thermal correction to Energy 0.428963 Eh
Thermal correction to Enthalpy 0.429907 Eh
Thermal correction to Gibbs Free Energy 0.357072 Eh
Sum of electronic and zero-point Energies -1039.510008 Eh
Sum of electronic and thermal Energies -1039.488390 Eh
Sum of electronic and thermal Enthalpies -1039.487446 Eh
Sum of electronic and thermal Free Energies -1039.560281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3378 -0.0696 -1.2566 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6054 -138.2462 -154.1225 6.4590 -7.4475 3.9391

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