GENERAL INFO

Title: 000042873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3
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: -1169.61178809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0954 -0.1204 0.8342 1.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6056 -164.0015 -158.3760 2.8871 -7.4945 4.4330

JOB |

Energies

Energy Value Units
SCF Done: -1169.61172280 Eh
Zero-point correction 0.465149 Eh
Thermal correction to Energy 0.490180 Eh
Thermal correction to Enthalpy 0.491124 Eh
Thermal correction to Gibbs Free Energy 0.408032 Eh
Sum of electronic and zero-point Energies -1169.146574 Eh
Sum of electronic and thermal Energies -1169.121543 Eh
Sum of electronic and thermal Enthalpies -1169.120598 Eh
Sum of electronic and thermal Free Energies -1169.203690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0775 0.1390 0.8547 1.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3798 -164.4794 -158.0663 2.4588 8.1858 -3.3629

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