GENERAL INFO

Title: 000074721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.738237528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1060 -0.0045 -1.6742 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1207 -126.4092 -118.5257 -0.2264 0.4347 4.0254

JOB |

Energies

Energy Value Units
SCF Done: -846.738160125 Eh
Zero-point correction 0.386172 Eh
Thermal correction to Energy 0.405190 Eh
Thermal correction to Enthalpy 0.406134 Eh
Thermal correction to Gibbs Free Energy 0.335313 Eh
Sum of electronic and zero-point Energies -846.351988 Eh
Sum of electronic and thermal Energies -846.332970 Eh
Sum of electronic and thermal Enthalpies -846.332026 Eh
Sum of electronic and thermal Free Energies -846.402847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1219 -1.3625 -0.9708 1.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1126 -117.4891 -127.5183 0.2628 0.4141 2.4248

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