GENERAL INFO

Title: 000106376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.93154278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6364 -3.1580 -0.6858 4.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0558 -133.4032 -111.1950 14.9828 6.0236 -9.0926

JOB |

Energies

Energy Value Units
SCF Done: -1242.93155637 Eh
Zero-point correction 0.447578 Eh
Thermal correction to Energy 0.475485 Eh
Thermal correction to Enthalpy 0.476429 Eh
Thermal correction to Gibbs Free Energy 0.385119 Eh
Sum of electronic and zero-point Energies -1242.483978 Eh
Sum of electronic and thermal Energies -1242.456071 Eh
Sum of electronic and thermal Enthalpies -1242.455127 Eh
Sum of electronic and thermal Free Energies -1242.546437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7422 -2.7033 -0.1165 3.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5979 -114.6433 -153.9473 -7.0753 2.3398 -6.7184

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