GENERAL INFO

Title: 000089715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -499.455881358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1691 0.0001 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6645 -67.2001 -79.3655 0.0001 0.5230 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -499.455879944 Eh
Zero-point correction 0.241009 Eh
Thermal correction to Energy 0.254609 Eh
Thermal correction to Enthalpy 0.255553 Eh
Thermal correction to Gibbs Free Energy 0.200474 Eh
Sum of electronic and zero-point Energies -499.214871 Eh
Sum of electronic and thermal Energies -499.201271 Eh
Sum of electronic and thermal Enthalpies -499.200327 Eh
Sum of electronic and thermal Free Energies -499.255406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1691 0.0000 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6532 -67.5820 -79.3770 0.0000 -0.0682 0.0001

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