GENERAL INFO

Title: 000152613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -847.111614299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2746 -0.4508 -0.0087 14.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
97.2330 -103.2615 -127.6377 4.7934 0.5098 3.0374

JOB |

Energies

Energy Value Units
SCF Done: -847.111605560 Eh
Zero-point correction 0.396188 Eh
Thermal correction to Energy 0.417601 Eh
Thermal correction to Enthalpy 0.418545 Eh
Thermal correction to Gibbs Free Energy 0.344661 Eh
Sum of electronic and zero-point Energies -846.715418 Eh
Sum of electronic and thermal Energies -846.694005 Eh
Sum of electronic and thermal Enthalpies -846.693060 Eh
Sum of electronic and thermal Free Energies -846.766945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9641 -0.4139 0.0702 13.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
95.4477 -102.9260 -128.0097 3.8912 -0.0348 -0.0194

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