GENERAL INFO

Title: 000069424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -682.074834902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1208 -1.8697 -0.0450 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8800 -110.6582 -106.8370 -18.7639 -0.8817 -0.5095

JOB |

Energies

Energy Value Units
SCF Done: -682.074828224 Eh
Zero-point correction 0.435320 Eh
Thermal correction to Energy 0.457228 Eh
Thermal correction to Enthalpy 0.458172 Eh
Thermal correction to Gibbs Free Energy 0.380292 Eh
Sum of electronic and zero-point Energies -681.639508 Eh
Sum of electronic and thermal Energies -681.617600 Eh
Sum of electronic and thermal Enthalpies -681.616656 Eh
Sum of electronic and thermal Free Energies -681.694536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1125 1.8810 0.1646 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0616 -110.9385 -106.7955 -19.6436 -1.5595 -0.0403

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