GENERAL INFO

Title: 000203046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -563.534486346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2228 -1.8589 -0.0989 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0151 -73.7018 -77.4193 -1.2863 -0.3350 0.0583

JOB |

Energies

Energy Value Units
SCF Done: -563.534422325 Eh
Zero-point correction 0.353462 Eh
Thermal correction to Energy 0.366224 Eh
Thermal correction to Enthalpy 0.367168 Eh
Thermal correction to Gibbs Free Energy 0.315889 Eh
Sum of electronic and zero-point Energies -563.180960 Eh
Sum of electronic and thermal Energies -563.168199 Eh
Sum of electronic and thermal Enthalpies -563.167255 Eh
Sum of electronic and thermal Free Energies -563.218534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1741 1.7682 0.2178 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0600 -73.7799 -77.4043 1.1859 0.4224 0.2199

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