GENERAL INFO

Title: 000209768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 2 O 3
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: -1338.59130339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3562 3.8029 -4.4472 6.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2487 -183.8806 -180.0295 0.7183 -6.8960 -2.3381

JOB |

Energies

Energy Value Units
SCF Done: -1338.59131473 Eh
Zero-point correction 0.434163 Eh
Thermal correction to Energy 0.461437 Eh
Thermal correction to Enthalpy 0.462382 Eh
Thermal correction to Gibbs Free Energy 0.373619 Eh
Sum of electronic and zero-point Energies -1338.157152 Eh
Sum of electronic and thermal Energies -1338.129877 Eh
Sum of electronic and thermal Enthalpies -1338.128933 Eh
Sum of electronic and thermal Free Energies -1338.217696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7731 5.1611 -2.5092 6.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2321 -181.2288 -181.2467 3.8552 -6.8137 -3.8493

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