GENERAL INFO

Title: 000231914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31N
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: -796.249722725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 -1.0098 -0.1815 1.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5502 -122.4790 -119.0727 1.1187 0.6447 -2.7640

JOB |

Energies

Energy Value Units
SCF Done: -796.249736394 Eh
Zero-point correction 0.456386 Eh
Thermal correction to Energy 0.478389 Eh
Thermal correction to Enthalpy 0.479333 Eh
Thermal correction to Gibbs Free Energy 0.401376 Eh
Sum of electronic and zero-point Energies -795.793350 Eh
Sum of electronic and thermal Energies -795.771348 Eh
Sum of electronic and thermal Enthalpies -795.770403 Eh
Sum of electronic and thermal Free Energies -795.848361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1361 0.9900 0.2607 1.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5015 -122.0779 -119.5372 -0.6433 -0.7091 -3.0112

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