GENERAL INFO

Title: 000287830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O2
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: -1115.98534951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6474 -0.2113 0.9925 1.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5773 -138.2954 -165.4766 13.8343 9.5169 -6.0688

JOB |

Energies

Energy Value Units
SCF Done: -1115.98538082 Eh
Zero-point correction 0.417459 Eh
Thermal correction to Energy 0.441041 Eh
Thermal correction to Enthalpy 0.441985 Eh
Thermal correction to Gibbs Free Energy 0.362680 Eh
Sum of electronic and zero-point Energies -1115.567922 Eh
Sum of electronic and thermal Energies -1115.544340 Eh
Sum of electronic and thermal Enthalpies -1115.543396 Eh
Sum of electronic and thermal Free Energies -1115.622700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 -0.1237 -0.8526 1.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4378 -142.0579 -166.0561 -11.9805 13.8491 0.2573

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