GENERAL INFO

Title: 000064473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1
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: -754.611315265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9087 -0.3489 -0.7047 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1809 -108.1609 -119.0831 1.3517 -3.6397 1.9504

JOB |

Energies

Energy Value Units
SCF Done: -754.611370035 Eh
Zero-point correction 0.390325 Eh
Thermal correction to Energy 0.406378 Eh
Thermal correction to Enthalpy 0.407322 Eh
Thermal correction to Gibbs Free Energy 0.346681 Eh
Sum of electronic and zero-point Energies -754.221045 Eh
Sum of electronic and thermal Energies -754.204992 Eh
Sum of electronic and thermal Enthalpies -754.204048 Eh
Sum of electronic and thermal Free Energies -754.264689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8982 -0.3404 0.7365 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5580 -108.2202 -119.1394 -1.2920 -3.6308 -2.0908

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