GENERAL INFO

Title: 000051721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 1 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: -1284.53616102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 0.8414 3.4377 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2557 -161.3400 -171.2377 -3.8036 6.9930 -6.0938

JOB |

Energies

Energy Value Units
SCF Done: -1284.53607682 Eh
Zero-point correction 0.440578 Eh
Thermal correction to Energy 0.466958 Eh
Thermal correction to Enthalpy 0.467902 Eh
Thermal correction to Gibbs Free Energy 0.382346 Eh
Sum of electronic and zero-point Energies -1284.095498 Eh
Sum of electronic and thermal Energies -1284.069119 Eh
Sum of electronic and thermal Enthalpies -1284.068175 Eh
Sum of electronic and thermal Free Energies -1284.153731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2523 -0.9663 3.3993 3.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6854 -163.2614 -171.0616 -5.1913 -7.6244 5.4320

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