GENERAL INFO

Title: 000223621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H32N2
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: -661.234574201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9558 -0.6206 -0.1053 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9452 -101.6124 -101.3005 -5.4329 -2.9488 0.0844

JOB |

Energies

Energy Value Units
SCF Done: -661.234530849 Eh
Zero-point correction 0.441223 Eh
Thermal correction to Energy 0.463507 Eh
Thermal correction to Enthalpy 0.464451 Eh
Thermal correction to Gibbs Free Energy 0.385828 Eh
Sum of electronic and zero-point Energies -660.793307 Eh
Sum of electronic and thermal Energies -660.771024 Eh
Sum of electronic and thermal Enthalpies -660.770080 Eh
Sum of electronic and thermal Free Energies -660.848703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8860 -0.8134 0.0405 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5630 -102.9118 -101.4210 -8.0070 -1.6675 -0.1160

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