GENERAL INFO

Title: 000221569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N
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: -603.498046477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5629 0.0845 -0.3662 0.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6801 -96.9198 -95.5629 0.9817 -0.4648 -1.4730

JOB |

Energies

Energy Value Units
SCF Done: -603.498003469 Eh
Zero-point correction 0.375782 Eh
Thermal correction to Energy 0.395586 Eh
Thermal correction to Enthalpy 0.396530 Eh
Thermal correction to Gibbs Free Energy 0.329596 Eh
Sum of electronic and zero-point Energies -603.122221 Eh
Sum of electronic and thermal Energies -603.102417 Eh
Sum of electronic and thermal Enthalpies -603.101473 Eh
Sum of electronic and thermal Free Energies -603.168407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5524 -0.3110 0.2351 0.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4936 -95.5611 -97.1937 -1.1266 0.1376 -1.3850

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