GENERAL INFO

Title: 000001274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -603.551589402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1957 0.3466 -0.8494 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8450 -96.9418 -91.9531 0.3444 7.4408 1.2646

JOB |

Energies

Energy Value Units
SCF Done: -603.551617728 Eh
Zero-point correction 0.378404 Eh
Thermal correction to Energy 0.397643 Eh
Thermal correction to Enthalpy 0.398587 Eh
Thermal correction to Gibbs Free Energy 0.328953 Eh
Sum of electronic and zero-point Energies -603.173214 Eh
Sum of electronic and thermal Energies -603.153975 Eh
Sum of electronic and thermal Enthalpies -603.153030 Eh
Sum of electronic and thermal Free Energies -603.222665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 -0.4072 -0.8236 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1000 -97.0750 -91.8571 -0.1955 -7.6174 -0.8200

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