GENERAL INFO

Title: 000220137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O
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: -1077.70894823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2414 0.1534 1.3417 1.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5043 -147.1860 -147.7158 3.7088 -4.5176 3.7829

JOB |

Energies

Energy Value Units
SCF Done: -1077.70890349 Eh
Zero-point correction 0.396236 Eh
Thermal correction to Energy 0.418656 Eh
Thermal correction to Enthalpy 0.419600 Eh
Thermal correction to Gibbs Free Energy 0.340370 Eh
Sum of electronic and zero-point Energies -1077.312667 Eh
Sum of electronic and thermal Energies -1077.290248 Eh
Sum of electronic and thermal Enthalpies -1077.289303 Eh
Sum of electronic and thermal Free Energies -1077.368533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3043 0.6249 -1.1832 1.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3539 -150.8094 -144.2757 -5.5293 1.8918 1.9874

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