GENERAL INFO

Title: 000017447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -769.413267814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 0.9895 -1.7559 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8971 -114.3279 -106.0711 1.6774 -0.9642 -2.6305

JOB |

Energies

Energy Value Units
SCF Done: -769.413222088 Eh
Zero-point correction 0.349863 Eh
Thermal correction to Energy 0.368481 Eh
Thermal correction to Enthalpy 0.369425 Eh
Thermal correction to Gibbs Free Energy 0.298791 Eh
Sum of electronic and zero-point Energies -769.063359 Eh
Sum of electronic and thermal Energies -769.044741 Eh
Sum of electronic and thermal Enthalpies -769.043797 Eh
Sum of electronic and thermal Free Energies -769.114431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4871 1.7309 1.0277 2.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9025 -110.1584 -110.3193 -2.0376 0.0013 4.8404

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