GENERAL INFO

Title: 000182541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1132.24477660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1013 8.9340 0.1430 9.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
103.8788 -96.5939 -150.1470 -28.2916 -7.3338 9.4302

JOB |

Energies

Energy Value Units
SCF Done: -1132.24482500 Eh
Zero-point correction 0.484316 Eh
Thermal correction to Energy 0.510021 Eh
Thermal correction to Enthalpy 0.510965 Eh
Thermal correction to Gibbs Free Energy 0.429647 Eh
Sum of electronic and zero-point Energies -1131.760509 Eh
Sum of electronic and thermal Energies -1131.734804 Eh
Sum of electronic and thermal Enthalpies -1131.733860 Eh
Sum of electronic and thermal Free Energies -1131.815178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -8.5905 0.8428 9.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
105.4538 -97.4469 -151.6901 22.9961 0.2006 2.4183

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