GENERAL INFO

Title: 000221378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2O3
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: -1265.99050163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5270 -0.8592 1.6186 2.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0396 -203.2572 -160.6467 0.7676 -1.2673 2.9948

JOB |

Energies

Energy Value Units
SCF Done: -1265.99044757 Eh
Zero-point correction 0.494281 Eh
Thermal correction to Energy 0.521421 Eh
Thermal correction to Enthalpy 0.522366 Eh
Thermal correction to Gibbs Free Energy 0.434197 Eh
Sum of electronic and zero-point Energies -1265.496166 Eh
Sum of electronic and thermal Energies -1265.469026 Eh
Sum of electronic and thermal Enthalpies -1265.468082 Eh
Sum of electronic and thermal Free Energies -1265.556250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7188 -0.7656 -1.4672 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7197 -202.7678 -160.7476 6.2926 -0.5189 0.2069

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