GENERAL INFO

Title: 000137375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.986831948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3945 0.3550 -0.5370 13.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4606 -93.2604 -122.6458 -13.3369 0.8322 0.4220

JOB |

Energies

Energy Value Units
SCF Done: -845.986834202 Eh
Zero-point correction 0.377788 Eh
Thermal correction to Energy 0.396903 Eh
Thermal correction to Enthalpy 0.397848 Eh
Thermal correction to Gibbs Free Energy 0.331583 Eh
Sum of electronic and zero-point Energies -845.609046 Eh
Sum of electronic and thermal Energies -845.589931 Eh
Sum of electronic and thermal Enthalpies -845.588987 Eh
Sum of electronic and thermal Free Energies -845.655251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3616 -0.1181 0.5595 12.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7379 -93.5344 -122.6514 12.3874 -1.2186 0.0233

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