GENERAL INFO

Title: 000032599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -809.354945732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0742 0.0188 0.0004 0.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
152.8542 -91.2800 -109.3568 -0.0453 -0.3046 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -809.354945502 Eh
Zero-point correction 0.404917 Eh
Thermal correction to Energy 0.425070 Eh
Thermal correction to Enthalpy 0.426014 Eh
Thermal correction to Gibbs Free Energy 0.356872 Eh
Sum of electronic and zero-point Energies -808.950028 Eh
Sum of electronic and thermal Energies -808.929875 Eh
Sum of electronic and thermal Enthalpies -808.928931 Eh
Sum of electronic and thermal Free Energies -808.998074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0562 -0.0005 0.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
152.8540 -91.2797 -109.3571 -0.0011 -0.1229 -0.0006

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