GENERAL INFO

Title: 000007120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3064
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: -499.475299667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 -0.0009 0.0037 0.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4142 -68.0473 -78.6925 0.0124 -0.0300 4.1252

JOB |

Energies

Energy Value Units
SCF Done: -499.475298612 Eh
Zero-point correction 0.241879 Eh
Thermal correction to Energy 0.255187 Eh
Thermal correction to Enthalpy 0.256131 Eh
Thermal correction to Gibbs Free Energy 0.202305 Eh
Sum of electronic and zero-point Energies -499.233420 Eh
Sum of electronic and thermal Energies -499.220111 Eh
Sum of electronic and thermal Enthalpies -499.219167 Eh
Sum of electronic and thermal Free Energies -499.272994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -0.0010 -0.0037 0.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4321 -68.0924 -78.6474 -0.0097 -0.0248 -4.1827

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