GENERAL INFO

Title: 000046803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.477792071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7952 -1.4111 0.3074 13.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4547 -94.3482 -98.2513 9.7816 -2.1913 0.2714

JOB |

Energies

Energy Value Units
SCF Done: -698.477793126 Eh
Zero-point correction 0.444993 Eh
Thermal correction to Energy 0.463439 Eh
Thermal correction to Enthalpy 0.464383 Eh
Thermal correction to Gibbs Free Energy 0.397697 Eh
Sum of electronic and zero-point Energies -698.032800 Eh
Sum of electronic and thermal Energies -698.014354 Eh
Sum of electronic and thermal Enthalpies -698.013410 Eh
Sum of electronic and thermal Free Energies -698.080096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2477 -0.9438 -0.0147 13.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1665 -94.9855 -98.2300 7.6588 -0.4495 0.7007

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