GENERAL INFO

Title: 000109483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -645.223779555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 0.4023 -0.1598 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3699 -108.3939 -105.5382 4.1147 0.2239 2.1418

JOB |

Energies

Energy Value Units
SCF Done: -645.223775197 Eh
Zero-point correction 0.453036 Eh
Thermal correction to Energy 0.475473 Eh
Thermal correction to Enthalpy 0.476417 Eh
Thermal correction to Gibbs Free Energy 0.397580 Eh
Sum of electronic and zero-point Energies -644.770739 Eh
Sum of electronic and thermal Energies -644.748302 Eh
Sum of electronic and thermal Enthalpies -644.747358 Eh
Sum of electronic and thermal Free Energies -644.826195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2681 0.3924 -0.1551 1.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3993 -108.2880 -105.5708 4.1952 0.0966 2.1388

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