GENERAL INFO

Title: 000064440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -813.471705879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5892 -0.0096 -0.1542 0.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8445 -123.0507 -126.2588 -1.1843 2.2143 2.7592

JOB |

Energies

Energy Value Units
SCF Done: -813.471499425 Eh
Zero-point correction 0.472431 Eh
Thermal correction to Energy 0.490576 Eh
Thermal correction to Enthalpy 0.491521 Eh
Thermal correction to Gibbs Free Energy 0.427302 Eh
Sum of electronic and zero-point Energies -812.999069 Eh
Sum of electronic and thermal Energies -812.980923 Eh
Sum of electronic and thermal Enthalpies -812.979979 Eh
Sum of electronic and thermal Free Energies -813.044197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5889 -0.0452 -0.1509 0.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6978 -122.0031 -127.3293 -0.6367 2.3729 1.7732

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