GENERAL INFO

Title: 000252336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2
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: -732.617218819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9635 -2.7882 1.7599 3.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8500 -109.7928 -109.7461 -9.2255 0.7216 -4.2839

JOB |

Energies

Energy Value Units
SCF Done: -732.617170509 Eh
Zero-point correction 0.366489 Eh
Thermal correction to Energy 0.384689 Eh
Thermal correction to Enthalpy 0.385633 Eh
Thermal correction to Gibbs Free Energy 0.317257 Eh
Sum of electronic and zero-point Energies -732.250682 Eh
Sum of electronic and thermal Energies -732.232481 Eh
Sum of electronic and thermal Enthalpies -732.231537 Eh
Sum of electronic and thermal Free Energies -732.299913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9737 2.5948 -2.0240 3.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4421 -110.5464 -108.9824 10.0958 -2.4044 -4.1552

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