GENERAL INFO

Title: 000075580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1
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: -605.970302422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.3372 0.8834 0.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7756 -99.9700 -97.3404 0.0002 0.0023 -1.7772

JOB |

Energies

Energy Value Units
SCF Done: -605.970297966 Eh
Zero-point correction 0.425383 Eh
Thermal correction to Energy 0.446363 Eh
Thermal correction to Enthalpy 0.447307 Eh
Thermal correction to Gibbs Free Energy 0.372574 Eh
Sum of electronic and zero-point Energies -605.544915 Eh
Sum of electronic and thermal Energies -605.523935 Eh
Sum of electronic and thermal Enthalpies -605.522991 Eh
Sum of electronic and thermal Free Energies -605.597724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.3298 -0.8862 0.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7757 -99.9540 -97.3831 -0.0009 -0.0015 -1.8199

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