GENERAL INFO

Title: 000297017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O2
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: -1243.79906840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5606 -1.4840 -0.2242 3.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9589 -172.8659 -172.1646 10.7722 -5.7223 2.9734

JOB |

Energies

Energy Value Units
SCF Done: -1243.79906949 Eh
Zero-point correction 0.462920 Eh
Thermal correction to Energy 0.487563 Eh
Thermal correction to Enthalpy 0.488507 Eh
Thermal correction to Gibbs Free Energy 0.407526 Eh
Sum of electronic and zero-point Energies -1243.336149 Eh
Sum of electronic and thermal Energies -1243.311506 Eh
Sum of electronic and thermal Enthalpies -1243.310562 Eh
Sum of electronic and thermal Free Energies -1243.391544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5932 -1.3993 0.2430 3.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0665 -173.5690 -172.0950 -9.8428 -5.4559 -3.1165

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