GENERAL INFO

Title: 000278546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176888
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: -661.220054273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4378 1.1095 -0.0559 1.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1624 -103.2444 -102.7633 0.9217 -2.4692 0.3148

JOB |

Energies

Energy Value Units
SCF Done: -661.220036763 Eh
Zero-point correction 0.440470 Eh
Thermal correction to Energy 0.462421 Eh
Thermal correction to Enthalpy 0.463365 Eh
Thermal correction to Gibbs Free Energy 0.387813 Eh
Sum of electronic and zero-point Energies -660.779567 Eh
Sum of electronic and thermal Energies -660.757616 Eh
Sum of electronic and thermal Enthalpies -660.756672 Eh
Sum of electronic and thermal Free Energies -660.832224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4963 -1.0303 0.0122 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8922 -103.3020 -102.8898 -1.1784 2.5345 0.4871

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