GENERAL INFO

Title: 000233232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2
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: -736.135414548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 2.5143 3.5101 4.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9681 -118.8207 -122.9510 -2.4632 -2.8137 -8.5446

JOB |

Energies

Energy Value Units
SCF Done: -736.135335825 Eh
Zero-point correction 0.431334 Eh
Thermal correction to Energy 0.452321 Eh
Thermal correction to Enthalpy 0.453265 Eh
Thermal correction to Gibbs Free Energy 0.380026 Eh
Sum of electronic and zero-point Energies -735.704002 Eh
Sum of electronic and thermal Energies -735.683015 Eh
Sum of electronic and thermal Enthalpies -735.682071 Eh
Sum of electronic and thermal Free Energies -735.755310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 2.7012 -3.4508 4.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4423 -120.1238 -121.9157 1.3361 -1.1662 8.9328

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