GENERAL INFO

Title: 000054317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 O 1
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: -1206.67675511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8786 -0.2082 0.1108 0.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2608 -166.0063 -166.4065 -10.4795 10.3143 -8.2161

JOB |

Energies

Energy Value Units
SCF Done: -1206.67683633 Eh
Zero-point correction 0.461413 Eh
Thermal correction to Energy 0.487719 Eh
Thermal correction to Enthalpy 0.488663 Eh
Thermal correction to Gibbs Free Energy 0.402543 Eh
Sum of electronic and zero-point Energies -1206.215423 Eh
Sum of electronic and thermal Energies -1206.189117 Eh
Sum of electronic and thermal Enthalpies -1206.188173 Eh
Sum of electronic and thermal Free Energies -1206.274294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8755 -0.2375 -0.0412 0.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2257 -158.5855 -173.8293 -14.3880 2.9776 -3.0538

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