GENERAL INFO

Title: 000058244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35478
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: -731.401607460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7945 -1.3831 -0.2091 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5983 -96.7521 -112.6035 -6.6352 -1.7833 1.3086

JOB |

Energies

Energy Value Units
SCF Done: -731.401593440 Eh
Zero-point correction 0.346655 Eh
Thermal correction to Energy 0.363296 Eh
Thermal correction to Enthalpy 0.364240 Eh
Thermal correction to Gibbs Free Energy 0.301318 Eh
Sum of electronic and zero-point Energies -731.054939 Eh
Sum of electronic and thermal Energies -731.038297 Eh
Sum of electronic and thermal Enthalpies -731.037353 Eh
Sum of electronic and thermal Free Energies -731.100275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8018 1.3844 -0.1697 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0319 -97.0663 -112.1621 7.1260 0.0336 -2.8623

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