GENERAL INFO

Title: 000070868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46723
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: -814.603089730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5043 0.0002 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9768 -128.4363 -120.4446 0.0007 4.5433 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -814.603087091 Eh
Zero-point correction 0.490632 Eh
Thermal correction to Energy 0.512839 Eh
Thermal correction to Enthalpy 0.513783 Eh
Thermal correction to Gibbs Free Energy 0.435913 Eh
Sum of electronic and zero-point Energies -814.112455 Eh
Sum of electronic and thermal Energies -814.090248 Eh
Sum of electronic and thermal Enthalpies -814.089304 Eh
Sum of electronic and thermal Free Energies -814.167174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.5043 -0.0001 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9385 -128.4712 -120.4830 -0.0002 4.5537 -0.0005

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