GENERAL INFO

Title: 000031707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20050
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: -846.751065766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1503 0.1709 -0.7110 2.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6599 -124.6335 -130.2711 0.8992 -3.1609 0.1999

JOB |

Energies

Energy Value Units
SCF Done: -846.751027654 Eh
Zero-point correction 0.384350 Eh
Thermal correction to Energy 0.404530 Eh
Thermal correction to Enthalpy 0.405474 Eh
Thermal correction to Gibbs Free Energy 0.334411 Eh
Sum of electronic and zero-point Energies -846.366678 Eh
Sum of electronic and thermal Energies -846.346497 Eh
Sum of electronic and thermal Enthalpies -846.345553 Eh
Sum of electronic and thermal Free Energies -846.416617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1325 0.2987 0.7231 2.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8271 -124.4728 -130.2500 -1.6646 -3.0757 -0.0611

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