GENERAL INFO

Title: 000173615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1205.74235408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9737 3.2904 -2.0856 5.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1009 -175.0985 -154.3678 20.1651 1.6123 2.2147

JOB |

Energies

Energy Value Units
SCF Done: -1205.74233042 Eh
Zero-point correction 0.452718 Eh
Thermal correction to Energy 0.479471 Eh
Thermal correction to Enthalpy 0.480415 Eh
Thermal correction to Gibbs Free Energy 0.391778 Eh
Sum of electronic and zero-point Energies -1205.289612 Eh
Sum of electronic and thermal Energies -1205.262859 Eh
Sum of electronic and thermal Enthalpies -1205.261915 Eh
Sum of electronic and thermal Free Energies -1205.350552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9557 3.5197 1.7109 5.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5322 -176.0864 -154.0073 -19.8058 4.0004 0.1320

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