GENERAL INFO

Title: 000058953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38035
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: -731.384480857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 -1.2178 0.1673 1.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0241 -96.9215 -112.3145 -5.5933 1.0426 -3.6734

JOB |

Energies

Energy Value Units
SCF Done: -731.384484397 Eh
Zero-point correction 0.348107 Eh
Thermal correction to Energy 0.364126 Eh
Thermal correction to Enthalpy 0.365070 Eh
Thermal correction to Gibbs Free Energy 0.304373 Eh
Sum of electronic and zero-point Energies -731.036378 Eh
Sum of electronic and thermal Energies -731.020359 Eh
Sum of electronic and thermal Enthalpies -731.019414 Eh
Sum of electronic and thermal Free Energies -731.080112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8770 1.2173 -0.1585 1.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3649 -96.6656 -112.5412 5.8777 -0.7235 -3.1244

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