GENERAL INFO

Title: 000256480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31N
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: -605.952335111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6881 -0.0142 -0.3510 0.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3713 -97.7790 -99.3517 2.4505 1.0402 -1.7007

JOB |

Energies

Energy Value Units
SCF Done: -605.952283373 Eh
Zero-point correction 0.423981 Eh
Thermal correction to Energy 0.444751 Eh
Thermal correction to Enthalpy 0.445695 Eh
Thermal correction to Gibbs Free Energy 0.373429 Eh
Sum of electronic and zero-point Energies -605.528302 Eh
Sum of electronic and thermal Energies -605.507533 Eh
Sum of electronic and thermal Enthalpies -605.506589 Eh
Sum of electronic and thermal Free Energies -605.578855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 0.3307 -0.3524 0.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6476 -96.6099 -99.2830 -0.3599 1.7476 -0.9883

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