GENERAL INFO

Title: 000229098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2
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: -738.562683271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5754 1.6799 0.6953 2.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6049 -115.8699 -115.9854 -0.1511 4.2754 1.3776

JOB |

Energies

Energy Value Units
SCF Done: -738.562637162 Eh
Zero-point correction 0.473882 Eh
Thermal correction to Energy 0.497534 Eh
Thermal correction to Enthalpy 0.498478 Eh
Thermal correction to Gibbs Free Energy 0.418403 Eh
Sum of electronic and zero-point Energies -738.088755 Eh
Sum of electronic and thermal Energies -738.065103 Eh
Sum of electronic and thermal Enthalpies -738.064159 Eh
Sum of electronic and thermal Free Energies -738.144234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 -2.1804 0.7677 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0816 -115.7908 -114.6355 0.7128 -2.8910 3.1734

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