GENERAL INFO

Title: 000163925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 5 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: -1354.31647150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3078 1.3194 1.0048 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7138 -179.6605 -193.1542 1.9693 3.2168 2.7568

JOB |

Energies

Energy Value Units
SCF Done: -1354.31641513 Eh
Zero-point correction 0.495576 Eh
Thermal correction to Energy 0.522517 Eh
Thermal correction to Enthalpy 0.523461 Eh
Thermal correction to Gibbs Free Energy 0.433890 Eh
Sum of electronic and zero-point Energies -1353.820839 Eh
Sum of electronic and thermal Energies -1353.793898 Eh
Sum of electronic and thermal Enthalpies -1353.792954 Eh
Sum of electronic and thermal Free Energies -1353.882525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2969 1.6519 0.2577 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4985 -180.4076 -192.4235 3.0498 1.9071 -4.0802

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