GENERAL INFO

Title: 000017736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11521
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: -797.830156149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.1263 0.0428 -0.1495 30.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
109.3679 -120.5532 -111.3889 -9.4166 -4.8813 -3.8705

JOB |

Energies

Energy Value Units
SCF Done: -797.830105508 Eh
Zero-point correction 0.490706 Eh
Thermal correction to Energy 0.514909 Eh
Thermal correction to Enthalpy 0.515853 Eh
Thermal correction to Gibbs Free Energy 0.430022 Eh
Sum of electronic and zero-point Energies -797.339399 Eh
Sum of electronic and thermal Energies -797.315197 Eh
Sum of electronic and thermal Enthalpies -797.314252 Eh
Sum of electronic and thermal Free Energies -797.400084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.8051 -0.2345 -0.0299 31.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
130.9189 -121.7717 -110.0643 -12.1934 0.4101 1.0077

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