GENERAL INFO

Title: 000151103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -500.652833862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4538 -0.2953 1.6719 1.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5298 -73.8066 -75.4082 3.3163 1.4617 -0.8444

JOB |

Energies

Energy Value Units
SCF Done: -500.652625359 Eh
Zero-point correction 0.264486 Eh
Thermal correction to Energy 0.276955 Eh
Thermal correction to Enthalpy 0.277899 Eh
Thermal correction to Gibbs Free Energy 0.224630 Eh
Sum of electronic and zero-point Energies -500.388139 Eh
Sum of electronic and thermal Energies -500.375671 Eh
Sum of electronic and thermal Enthalpies -500.374726 Eh
Sum of electronic and thermal Free Energies -500.427995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 1.2988 1.1253 1.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8587 -75.8051 -73.6077 3.4372 -1.9885 -0.6492

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