GENERAL INFO

Title: 000042894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -849.143166664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7462 0.5680 -0.8132 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4448 -119.9544 -130.7062 -3.0040 -1.7453 -0.3487

JOB |

Energies

Energy Value Units
SCF Done: -849.143128683 Eh
Zero-point correction 0.428977 Eh
Thermal correction to Energy 0.449377 Eh
Thermal correction to Enthalpy 0.450321 Eh
Thermal correction to Gibbs Free Energy 0.381343 Eh
Sum of electronic and zero-point Energies -848.714151 Eh
Sum of electronic and thermal Energies -848.693751 Eh
Sum of electronic and thermal Enthalpies -848.692807 Eh
Sum of electronic and thermal Free Energies -848.761785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7190 -0.5513 0.9095 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6278 -120.1124 -130.6161 3.3741 1.4066 -0.7943

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