GENERAL INFO

Title: 000210755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2
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: -619.588288568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 0.0465 -0.0915 0.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2266 -95.7728 -95.3284 -1.5022 -1.3452 -3.4962

JOB |

Energies

Energy Value Units
SCF Done: -619.588262877 Eh
Zero-point correction 0.373817 Eh
Thermal correction to Energy 0.389704 Eh
Thermal correction to Enthalpy 0.390649 Eh
Thermal correction to Gibbs Free Energy 0.331419 Eh
Sum of electronic and zero-point Energies -619.214446 Eh
Sum of electronic and thermal Energies -619.198558 Eh
Sum of electronic and thermal Enthalpies -619.197614 Eh
Sum of electronic and thermal Free Energies -619.256844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 -0.0457 -0.0963 0.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0912 -95.4009 -95.8264 -1.2603 1.2656 3.5602

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