GENERAL INFO

Title: 000017762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -731.359728834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 -3.8445 -2.2633 4.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1399 -118.9010 -102.1738 11.8838 4.0666 -7.8448

JOB |

Energies

Energy Value Units
SCF Done: -731.359631802 Eh
Zero-point correction 0.344570 Eh
Thermal correction to Energy 0.362070 Eh
Thermal correction to Enthalpy 0.363015 Eh
Thermal correction to Gibbs Free Energy 0.297917 Eh
Sum of electronic and zero-point Energies -731.015062 Eh
Sum of electronic and thermal Energies -730.997561 Eh
Sum of electronic and thermal Enthalpies -730.996617 Eh
Sum of electronic and thermal Free Energies -731.061714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3585 2.8378 3.2802 4.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4214 -111.5451 -108.0395 -10.6932 -8.4221 -10.5454

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