GENERAL INFO

Title: 000184506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 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: -944.899965278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1792 -0.6441 0.0828 2.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3080 -132.5985 -146.9506 -0.5197 1.4429 0.6659

JOB |

Energies

Energy Value Units
SCF Done: -944.899886724 Eh
Zero-point correction 0.417625 Eh
Thermal correction to Energy 0.437067 Eh
Thermal correction to Enthalpy 0.438012 Eh
Thermal correction to Gibbs Free Energy 0.369385 Eh
Sum of electronic and zero-point Energies -944.482262 Eh
Sum of electronic and thermal Energies -944.462819 Eh
Sum of electronic and thermal Enthalpies -944.461875 Eh
Sum of electronic and thermal Free Energies -944.530502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1335 -0.7850 0.0333 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2522 -132.7002 -146.8242 -0.7019 1.4193 1.4684

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