GENERAL INFO

Title: 000013751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9772
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: -769.420070985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7688 2.4238 -0.7278 2.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8799 -112.1769 -113.7819 0.9709 0.8782 -3.4955

JOB |

Energies

Energy Value Units
SCF Done: -769.420059327 Eh
Zero-point correction 0.349867 Eh
Thermal correction to Energy 0.367492 Eh
Thermal correction to Enthalpy 0.368436 Eh
Thermal correction to Gibbs Free Energy 0.301998 Eh
Sum of electronic and zero-point Energies -769.070192 Eh
Sum of electronic and thermal Energies -769.052567 Eh
Sum of electronic and thermal Enthalpies -769.051623 Eh
Sum of electronic and thermal Free Energies -769.118062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3137 -2.4439 -0.9612 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1120 -112.7947 -113.6672 0.9229 -0.2197 3.3822

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