GENERAL INFO

Title: 000138135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.188487174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1582 0.0213 0.2504 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4146 -62.0167 -72.5001 0.1053 1.5189 -0.2702

JOB |

Energies

Energy Value Units
SCF Done: -444.188489537 Eh
Zero-point correction 0.225110 Eh
Thermal correction to Energy 0.237174 Eh
Thermal correction to Enthalpy 0.238118 Eh
Thermal correction to Gibbs Free Energy 0.186180 Eh
Sum of electronic and zero-point Energies -443.963379 Eh
Sum of electronic and thermal Energies -443.951316 Eh
Sum of electronic and thermal Enthalpies -443.950371 Eh
Sum of electronic and thermal Free Energies -444.002309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1573 -0.0072 0.2585 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5713 -62.0105 -72.5092 0.0129 -1.5175 0.0367

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