GENERAL INFO

Title: 000035996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24060
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: -563.146562399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 0.5383 -0.8868 1.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6367 -88.6936 -87.4750 2.4594 -4.1786 1.9196

JOB |

Energies

Energy Value Units
SCF Done: -563.146636169 Eh
Zero-point correction 0.337618 Eh
Thermal correction to Energy 0.350646 Eh
Thermal correction to Enthalpy 0.351590 Eh
Thermal correction to Gibbs Free Energy 0.298527 Eh
Sum of electronic and zero-point Energies -562.809018 Eh
Sum of electronic and thermal Energies -562.795990 Eh
Sum of electronic and thermal Enthalpies -562.795046 Eh
Sum of electronic and thermal Free Energies -562.848109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 0.3986 0.9577 1.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6022 -88.1059 -88.1115 -1.7771 -4.4279 -2.0320

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