GENERAL INFO

Title: 000237549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N2
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: -698.088937617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1028 0.4455 -3.7342 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7130 -105.0253 -117.6953 1.5460 -30.6542 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -698.088940164 Eh
Zero-point correction 0.423593 Eh
Thermal correction to Energy 0.446267 Eh
Thermal correction to Enthalpy 0.447211 Eh
Thermal correction to Gibbs Free Energy 0.367902 Eh
Sum of electronic and zero-point Energies -697.665347 Eh
Sum of electronic and thermal Energies -697.642673 Eh
Sum of electronic and thermal Enthalpies -697.641729 Eh
Sum of electronic and thermal Free Energies -697.721038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2035 3.6383 0.5207 4.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1174 -115.0694 -105.3009 29.5670 3.2973 -0.8184

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