GENERAL INFO

Title: 000173825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107498
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: -847.135074045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9532 4.9729 0.1202 7.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5572 -97.2677 -113.0140 2.9499 3.9783 -1.6182

JOB |

Energies

Energy Value Units
SCF Done: -847.135143670 Eh
Zero-point correction 0.401576 Eh
Thermal correction to Energy 0.420362 Eh
Thermal correction to Enthalpy 0.421306 Eh
Thermal correction to Gibbs Free Energy 0.353969 Eh
Sum of electronic and zero-point Energies -846.733567 Eh
Sum of electronic and thermal Energies -846.714782 Eh
Sum of electronic and thermal Enthalpies -846.713837 Eh
Sum of electronic and thermal Free Energies -846.781175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7738 4.7159 -0.1909 7.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9637 -98.0007 -112.8231 2.6613 3.6873 -2.4641

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