GENERAL INFO

Title: 000181127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -605.970448954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 -0.4717 -0.9115 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3826 -100.2062 -97.3656 -2.5926 -5.9120 -1.8588

JOB |

Energies

Energy Value Units
SCF Done: -605.970437613 Eh
Zero-point correction 0.425527 Eh
Thermal correction to Energy 0.446424 Eh
Thermal correction to Enthalpy 0.447368 Eh
Thermal correction to Gibbs Free Energy 0.372964 Eh
Sum of electronic and zero-point Energies -605.544911 Eh
Sum of electronic and thermal Energies -605.524014 Eh
Sum of electronic and thermal Enthalpies -605.523070 Eh
Sum of electronic and thermal Free Energies -605.597474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 0.4519 0.9215 1.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3627 -100.1386 -97.4704 2.4623 5.9628 -1.9406

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