GENERAL INFO

Title: 000048382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30460
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: -814.668010885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 1.1905 0.0021 1.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8014 -125.7557 -127.7269 0.0032 -0.8681 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -814.668101877 Eh
Zero-point correction 0.491861 Eh
Thermal correction to Energy 0.513214 Eh
Thermal correction to Enthalpy 0.514158 Eh
Thermal correction to Gibbs Free Energy 0.442828 Eh
Sum of electronic and zero-point Energies -814.176241 Eh
Sum of electronic and thermal Energies -814.154888 Eh
Sum of electronic and thermal Enthalpies -814.153944 Eh
Sum of electronic and thermal Free Energies -814.225274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -1.1904 0.0024 1.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8860 -125.9155 -127.6424 -0.0027 1.3218 0.0008

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