GENERAL INFO

Title: 000258052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29N3O2
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: -1283.07686260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2741 0.3752 2.4915 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1056 -177.5062 -167.4983 -15.3633 -2.8737 6.7506

JOB |

Energies

Energy Value Units
SCF Done: -1283.07675481 Eh
Zero-point correction 0.490359 Eh
Thermal correction to Energy 0.516406 Eh
Thermal correction to Enthalpy 0.517350 Eh
Thermal correction to Gibbs Free Energy 0.430846 Eh
Sum of electronic and zero-point Energies -1282.586396 Eh
Sum of electronic and thermal Energies -1282.560349 Eh
Sum of electronic and thermal Enthalpies -1282.559405 Eh
Sum of electronic and thermal Free Energies -1282.645909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3572 1.9377 1.5407 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9097 -166.1938 -179.2517 -12.6432 8.1532 6.4065

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