GENERAL INFO

Title: 000089663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2
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: -499.843444911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6863 1.3592 -0.0841 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0370 -59.5690 -67.5177 0.2049 0.6627 2.9481

JOB |

Energies

Energy Value Units
SCF Done: -499.843409976 Eh
Zero-point correction 0.255534 Eh
Thermal correction to Energy 0.268367 Eh
Thermal correction to Enthalpy 0.269311 Eh
Thermal correction to Gibbs Free Energy 0.216044 Eh
Sum of electronic and zero-point Energies -499.587876 Eh
Sum of electronic and thermal Energies -499.575043 Eh
Sum of electronic and thermal Enthalpies -499.574099 Eh
Sum of electronic and thermal Free Energies -499.627366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8980 1.5119 0.0200 5.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6213 -58.6049 -68.5461 -1.1170 0.0318 -0.0462

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