GENERAL INFO

Title: 000239364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154013
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: -698.100490206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6572 -3.0901 1.1586 3.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9442 -114.6462 -104.4403 -19.9406 9.2115 5.4826

JOB |

Energies

Energy Value Units
SCF Done: -698.100448806 Eh
Zero-point correction 0.425457 Eh
Thermal correction to Energy 0.446010 Eh
Thermal correction to Enthalpy 0.446954 Eh
Thermal correction to Gibbs Free Energy 0.370892 Eh
Sum of electronic and zero-point Energies -697.674992 Eh
Sum of electronic and thermal Energies -697.654439 Eh
Sum of electronic and thermal Enthalpies -697.653495 Eh
Sum of electronic and thermal Free Energies -697.729557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 -2.9690 1.4466 3.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3998 -113.6936 -105.6724 -19.4974 11.3544 6.4941

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