GENERAL INFO

Title: 000156256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -644.030900548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 1.2508 0.5592 1.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7347 -104.8465 -101.1536 -2.4082 -1.7144 -0.0654

JOB |

Energies

Energy Value Units
SCF Done: -644.030882350 Eh
Zero-point correction 0.432486 Eh
Thermal correction to Energy 0.452968 Eh
Thermal correction to Enthalpy 0.453913 Eh
Thermal correction to Gibbs Free Energy 0.379808 Eh
Sum of electronic and zero-point Energies -643.598397 Eh
Sum of electronic and thermal Energies -643.577914 Eh
Sum of electronic and thermal Enthalpies -643.576970 Eh
Sum of electronic and thermal Free Energies -643.651075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1339 -1.2462 0.5642 1.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8300 -104.6148 -101.1717 -2.4371 1.7636 0.0311

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