GENERAL INFO

Title: 000262657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168308
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: -1116.01118582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 1.5819 -0.0270 1.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2121 -139.5035 -158.4234 8.5656 3.0085 5.2176

JOB |

Energies

Energy Value Units
SCF Done: -1116.01116757 Eh
Zero-point correction 0.413456 Eh
Thermal correction to Energy 0.438894 Eh
Thermal correction to Enthalpy 0.439838 Eh
Thermal correction to Gibbs Free Energy 0.357338 Eh
Sum of electronic and zero-point Energies -1115.597712 Eh
Sum of electronic and thermal Energies -1115.572274 Eh
Sum of electronic and thermal Enthalpies -1115.571330 Eh
Sum of electronic and thermal Free Energies -1115.653829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 -1.5112 0.5136 1.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2899 -139.4966 -159.6046 -9.1348 1.2283 -2.1905

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