GENERAL INFO

Title: 000070870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.663238674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.3394 -0.0016 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6985 -126.8285 -122.4847 0.0045 -3.9241 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -814.663238458 Eh
Zero-point correction 0.493723 Eh
Thermal correction to Energy 0.515174 Eh
Thermal correction to Enthalpy 0.516118 Eh
Thermal correction to Gibbs Free Energy 0.439844 Eh
Sum of electronic and zero-point Energies -814.169515 Eh
Sum of electronic and thermal Energies -814.148065 Eh
Sum of electronic and thermal Enthalpies -814.147121 Eh
Sum of electronic and thermal Free Energies -814.223395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.3394 -0.0010 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6852 -126.8617 -122.4979 0.0028 3.9211 0.0035

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