GENERAL INFO

Title: 000256503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H32N2
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: -699.267276523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4728 -0.2551 -0.2912 0.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6015 -102.8546 -112.2003 -2.1271 1.4314 -1.7301

JOB |

Energies

Energy Value Units
SCF Done: -699.267297559 Eh
Zero-point correction 0.446170 Eh
Thermal correction to Energy 0.468715 Eh
Thermal correction to Enthalpy 0.469659 Eh
Thermal correction to Gibbs Free Energy 0.391852 Eh
Sum of electronic and zero-point Energies -698.821127 Eh
Sum of electronic and thermal Energies -698.798582 Eh
Sum of electronic and thermal Enthalpies -698.797638 Eh
Sum of electronic and thermal Free Energies -698.875446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 0.2499 0.2989 0.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6155 -102.8090 -112.3308 2.3951 -1.3509 -1.3241

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