GENERAL INFO

Title: 000291239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22O
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: -1039.64163191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3783 -0.8944 1.1787 1.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6346 -147.4364 -148.7383 -4.1395 1.9235 -1.5138

JOB |

Energies

Energy Value Units
SCF Done: -1039.64153572 Eh
Zero-point correction 0.391224 Eh
Thermal correction to Energy 0.412333 Eh
Thermal correction to Enthalpy 0.413277 Eh
Thermal correction to Gibbs Free Energy 0.341185 Eh
Sum of electronic and zero-point Energies -1039.250312 Eh
Sum of electronic and thermal Energies -1039.229203 Eh
Sum of electronic and thermal Enthalpies -1039.228259 Eh
Sum of electronic and thermal Free Energies -1039.300351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4810 1.2576 0.7210 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2574 -145.6454 -149.7544 -5.0637 -0.2597 0.5994

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