GENERAL INFO

Title: 000022025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -846.759952919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6375 -2.6937 -0.0872 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2453 -119.6479 -126.7842 4.1738 -0.7469 -2.7481

JOB |

Energies

Energy Value Units
SCF Done: -846.759973276 Eh
Zero-point correction 0.388421 Eh
Thermal correction to Energy 0.406530 Eh
Thermal correction to Enthalpy 0.407475 Eh
Thermal correction to Gibbs Free Energy 0.342431 Eh
Sum of electronic and zero-point Energies -846.371553 Eh
Sum of electronic and thermal Energies -846.353443 Eh
Sum of electronic and thermal Enthalpies -846.352499 Eh
Sum of electronic and thermal Free Energies -846.417542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5998 -2.7185 0.2682 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2973 -120.1286 -127.2379 -4.7257 -0.1385 2.1802

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