GENERAL INFO

Title: 000297263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N2
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: -620.780221718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 -0.0194 0.9828 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5843 -92.2530 -97.9981 -0.0641 0.0683 0.2142

JOB |

Energies

Energy Value Units
SCF Done: -620.780212691 Eh
Zero-point correction 0.392986 Eh
Thermal correction to Energy 0.411249 Eh
Thermal correction to Enthalpy 0.412193 Eh
Thermal correction to Gibbs Free Energy 0.345520 Eh
Sum of electronic and zero-point Energies -620.387227 Eh
Sum of electronic and thermal Energies -620.368964 Eh
Sum of electronic and thermal Enthalpies -620.368019 Eh
Sum of electronic and thermal Free Energies -620.434693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2079 0.0121 -0.9813 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4443 -92.2489 -98.0272 0.0638 -0.1047 0.1551

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