GENERAL INFO

Title: 000009070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8330
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: -499.445413018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8341 -1.7718 0.2153 1.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8808 -68.4881 -76.9814 -6.1906 -1.0377 -1.3502

JOB |

Energies

Energy Value Units
SCF Done: -499.445390211 Eh
Zero-point correction 0.241162 Eh
Thermal correction to Energy 0.254897 Eh
Thermal correction to Enthalpy 0.255841 Eh
Thermal correction to Gibbs Free Energy 0.198767 Eh
Sum of electronic and zero-point Energies -499.204228 Eh
Sum of electronic and thermal Energies -499.190493 Eh
Sum of electronic and thermal Enthalpies -499.189549 Eh
Sum of electronic and thermal Free Energies -499.246623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 1.7546 0.2698 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9779 -68.9168 -76.8956 -5.8516 0.9348 1.5434

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