GENERAL INFO

Title: 000038685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.221843041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0084 -1.3576 -0.0455 1.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9365 -110.4400 -109.0495 0.5413 -5.2365 -0.5968

JOB |

Energies

Energy Value Units
SCF Done: -752.221883655 Eh
Zero-point correction 0.339430 Eh
Thermal correction to Energy 0.356877 Eh
Thermal correction to Enthalpy 0.357821 Eh
Thermal correction to Gibbs Free Energy 0.294186 Eh
Sum of electronic and zero-point Energies -751.882454 Eh
Sum of electronic and thermal Energies -751.865007 Eh
Sum of electronic and thermal Enthalpies -751.864063 Eh
Sum of electronic and thermal Free Energies -751.927698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9985 1.3606 0.1198 1.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1102 -110.6531 -109.0866 -0.6681 5.2136 -0.7385

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