GENERAL INFO

Title: 000264433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O
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: -1076.54775116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7867 0.0972 -3.0452 3.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5654 -152.7048 -153.1389 -2.8062 -8.8902 2.6362

JOB |

Energies

Energy Value Units
SCF Done: -1076.54775332 Eh
Zero-point correction 0.374585 Eh
Thermal correction to Energy 0.396427 Eh
Thermal correction to Enthalpy 0.397371 Eh
Thermal correction to Gibbs Free Energy 0.320164 Eh
Sum of electronic and zero-point Energies -1076.173168 Eh
Sum of electronic and thermal Energies -1076.151327 Eh
Sum of electronic and thermal Enthalpies -1076.150382 Eh
Sum of electronic and thermal Free Energies -1076.227589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9895 -0.6368 -2.8478 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8621 -152.9407 -151.7270 4.9559 9.5445 0.3485

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