GENERAL INFO

Title: 000047394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.687130840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 -0.2748 0.6081 0.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4503 -92.9852 -92.0433 0.2433 -0.9282 1.1818

JOB |

Energies

Energy Value Units
SCF Done: -566.687139296 Eh
Zero-point correction 0.396468 Eh
Thermal correction to Energy 0.415460 Eh
Thermal correction to Enthalpy 0.416405 Eh
Thermal correction to Gibbs Free Energy 0.350816 Eh
Sum of electronic and zero-point Energies -566.290671 Eh
Sum of electronic and thermal Energies -566.271679 Eh
Sum of electronic and thermal Enthalpies -566.270735 Eh
Sum of electronic and thermal Free Energies -566.336324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3647 0.4468 0.6259 0.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1662 -93.3081 -92.0052 0.2315 0.6569 -1.3674

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