GENERAL INFO

Title: 000256483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H33N
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: -645.203377256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1058 -0.7500 0.2576 0.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9203 -108.9627 -105.3562 -2.4346 0.7740 1.3964

JOB |

Energies

Energy Value Units
SCF Done: -645.203392917 Eh
Zero-point correction 0.452043 Eh
Thermal correction to Energy 0.474113 Eh
Thermal correction to Enthalpy 0.475057 Eh
Thermal correction to Gibbs Free Energy 0.400092 Eh
Sum of electronic and zero-point Energies -644.751350 Eh
Sum of electronic and thermal Energies -644.729280 Eh
Sum of electronic and thermal Enthalpies -644.728336 Eh
Sum of electronic and thermal Free Energies -644.803301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1160 0.7645 -0.2073 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8571 -109.2123 -105.1959 2.4079 -0.5935 1.1716

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