GENERAL INFO

Title: 000253548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155700
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: -605.954403938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1245 -0.7825 0.0047 0.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7325 -101.5000 -98.3786 3.3039 0.0172 -0.6522

JOB |

Energies

Energy Value Units
SCF Done: -605.954412251 Eh
Zero-point correction 0.423468 Eh
Thermal correction to Energy 0.443490 Eh
Thermal correction to Enthalpy 0.444434 Eh
Thermal correction to Gibbs Free Energy 0.373731 Eh
Sum of electronic and zero-point Energies -605.530944 Eh
Sum of electronic and thermal Energies -605.510922 Eh
Sum of electronic and thermal Enthalpies -605.509978 Eh
Sum of electronic and thermal Free Energies -605.580681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1272 0.5003 0.6008 0.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7061 -100.3270 -99.6192 2.1351 2.5096 -1.6798

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