GENERAL INFO

Title: 000038375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.156265938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4723 0.1538 -0.2410 1.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1643 -88.5678 -87.0345 2.2310 0.3540 0.9985

JOB |

Energies

Energy Value Units
SCF Done: -563.156393869 Eh
Zero-point correction 0.337631 Eh
Thermal correction to Energy 0.350541 Eh
Thermal correction to Enthalpy 0.351485 Eh
Thermal correction to Gibbs Free Energy 0.299501 Eh
Sum of electronic and zero-point Energies -562.818763 Eh
Sum of electronic and thermal Energies -562.805853 Eh
Sum of electronic and thermal Enthalpies -562.804909 Eh
Sum of electronic and thermal Free Energies -562.856892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4711 -0.1559 -0.2458 1.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5182 -88.6944 -86.8050 2.2520 -0.6475 -0.8396

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