GENERAL INFO

Title: 000168411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 N 3
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: -559.512339314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 -0.8394 0.5504 1.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7831 -78.5050 -83.3558 7.6414 7.6483 -1.8227

JOB |

Energies

Energy Value Units
SCF Done: -559.512364228 Eh
Zero-point correction 0.347469 Eh
Thermal correction to Energy 0.365500 Eh
Thermal correction to Enthalpy 0.366445 Eh
Thermal correction to Gibbs Free Energy 0.298585 Eh
Sum of electronic and zero-point Energies -559.164895 Eh
Sum of electronic and thermal Energies -559.146864 Eh
Sum of electronic and thermal Enthalpies -559.145920 Eh
Sum of electronic and thermal Free Energies -559.213780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2237 -0.8091 0.6008 1.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5577 -78.9734 -83.1608 8.2094 7.0615 -2.2411

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