GENERAL INFO

Title: 000016549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -924.039925295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2121 2.7692 -2.6655 4.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0602 -142.2438 -139.8260 -0.7925 6.3589 9.7838

JOB |

Energies

Energy Value Units
SCF Done: -924.039858307 Eh
Zero-point correction 0.414704 Eh
Thermal correction to Energy 0.438417 Eh
Thermal correction to Enthalpy 0.439361 Eh
Thermal correction to Gibbs Free Energy 0.362233 Eh
Sum of electronic and zero-point Energies -923.625154 Eh
Sum of electronic and thermal Energies -923.601441 Eh
Sum of electronic and thermal Enthalpies -923.600497 Eh
Sum of electronic and thermal Free Energies -923.677625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1417 1.3603 -3.7911 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0788 -134.7790 -148.9922 3.6526 -0.7769 6.4145

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