GENERAL INFO

Title: 000027953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18207
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: -499.425741765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4953 -0.0088 0.1577 0.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4476 -68.9186 -75.9642 -2.3387 -0.9136 2.7545

JOB |

Energies

Energy Value Units
SCF Done: -499.425708191 Eh
Zero-point correction 0.242768 Eh
Thermal correction to Energy 0.255697 Eh
Thermal correction to Enthalpy 0.256642 Eh
Thermal correction to Gibbs Free Energy 0.200509 Eh
Sum of electronic and zero-point Energies -499.182940 Eh
Sum of electronic and thermal Energies -499.170011 Eh
Sum of electronic and thermal Enthalpies -499.169067 Eh
Sum of electronic and thermal Free Energies -499.225199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 0.0353 -0.1516 0.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6575 -70.3960 -74.5357 2.0459 1.4778 3.9344

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