GENERAL INFO

Title: 000124611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.828930381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4034 -0.7269 0.2123 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5434 -100.3903 -114.2389 -1.4025 -3.3301 -0.5029

JOB |

Energies

Energy Value Units
SCF Done: -797.828970827 Eh
Zero-point correction 0.492243 Eh
Thermal correction to Energy 0.516019 Eh
Thermal correction to Enthalpy 0.516963 Eh
Thermal correction to Gibbs Free Energy 0.437540 Eh
Sum of electronic and zero-point Energies -797.336728 Eh
Sum of electronic and thermal Energies -797.312952 Eh
Sum of electronic and thermal Enthalpies -797.312008 Eh
Sum of electronic and thermal Free Energies -797.391431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6938 0.4921 0.0528 0.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8355 -100.2446 -114.4687 -1.9940 2.4030 0.6324

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