GENERAL INFO

Title: 000201147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -792.649986788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5194 0.1298 -0.7278 0.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0980 -117.3494 -116.4130 -1.2660 2.9621 -2.2616

JOB |

Energies

Energy Value Units
SCF Done: -792.650026445 Eh
Zero-point correction 0.388977 Eh
Thermal correction to Energy 0.409265 Eh
Thermal correction to Enthalpy 0.410209 Eh
Thermal correction to Gibbs Free Energy 0.336598 Eh
Sum of electronic and zero-point Energies -792.261049 Eh
Sum of electronic and thermal Energies -792.240761 Eh
Sum of electronic and thermal Enthalpies -792.239817 Eh
Sum of electronic and thermal Free Energies -792.313428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5025 0.1990 -0.7234 0.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5161 -116.9192 -116.6631 -1.3191 2.5706 -2.4906

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