GENERAL INFO

Title: 000255257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2
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: -846.762808653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6009 -1.0757 1.2884 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4547 -117.4693 -126.8647 1.6119 -0.9244 4.5934

JOB |

Energies

Energy Value Units
SCF Done: -846.762750621 Eh
Zero-point correction 0.386953 Eh
Thermal correction to Energy 0.405807 Eh
Thermal correction to Enthalpy 0.406752 Eh
Thermal correction to Gibbs Free Energy 0.336307 Eh
Sum of electronic and zero-point Energies -846.375797 Eh
Sum of electronic and thermal Energies -846.356943 Eh
Sum of electronic and thermal Enthalpies -846.355999 Eh
Sum of electronic and thermal Free Energies -846.426444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7519 -0.8342 -1.2715 2.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3507 -116.7367 -127.1763 -1.1418 -1.7366 -3.8689

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