GENERAL INFO

Title: 000030485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -737.980796628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0016 1.1255 1.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
103.5955 -80.8371 -94.0938 -23.4738 0.0921 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -737.980830904 Eh
Zero-point correction 0.479760 Eh
Thermal correction to Energy 0.503219 Eh
Thermal correction to Enthalpy 0.504163 Eh
Thermal correction to Gibbs Free Energy 0.424951 Eh
Sum of electronic and zero-point Energies -737.501071 Eh
Sum of electronic and thermal Energies -737.477612 Eh
Sum of electronic and thermal Enthalpies -737.476668 Eh
Sum of electronic and thermal Free Energies -737.555880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 0.9984 0.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
104.8671 -82.1079 -94.1223 -17.7471 -0.0045 0.0067

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