GENERAL INFO

Title: 000232907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135785
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: -645.227617181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0366 0.7063 0.3459 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2381 -111.3120 -105.6488 -5.0397 -2.0914 -2.6879

JOB |

Energies

Energy Value Units
SCF Done: -645.227615805 Eh
Zero-point correction 0.453417 Eh
Thermal correction to Energy 0.475644 Eh
Thermal correction to Enthalpy 0.476588 Eh
Thermal correction to Gibbs Free Energy 0.398369 Eh
Sum of electronic and zero-point Energies -644.774199 Eh
Sum of electronic and thermal Energies -644.751972 Eh
Sum of electronic and thermal Enthalpies -644.751028 Eh
Sum of electronic and thermal Free Energies -644.829247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 -0.7021 0.3397 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3232 -111.3443 -105.6205 -5.1407 2.1028 2.6637

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