GENERAL INFO

Title: 000103047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83855
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: -792.683415594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3449 -0.7658 0.4895 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2428 -116.2596 -123.1043 2.9817 -2.9557 -7.7469

JOB |

Energies

Energy Value Units
SCF Done: -792.683409364 Eh
Zero-point correction 0.389195 Eh
Thermal correction to Energy 0.409733 Eh
Thermal correction to Enthalpy 0.410677 Eh
Thermal correction to Gibbs Free Energy 0.334965 Eh
Sum of electronic and zero-point Energies -792.294214 Eh
Sum of electronic and thermal Energies -792.273676 Eh
Sum of electronic and thermal Enthalpies -792.272732 Eh
Sum of electronic and thermal Free Energies -792.348445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -0.7871 -0.4602 0.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4083 -115.7128 -123.6521 -3.3129 -3.0930 7.4651

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