GENERAL INFO

Title: 000169991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102619
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: -499.479148618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2611 -0.7313 -0.0846 0.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9678 -76.6065 -75.0639 4.2957 0.0963 -1.5991

JOB |

Energies

Energy Value Units
SCF Done: -499.479146161 Eh
Zero-point correction 0.240882 Eh
Thermal correction to Energy 0.254191 Eh
Thermal correction to Enthalpy 0.255135 Eh
Thermal correction to Gibbs Free Energy 0.199853 Eh
Sum of electronic and zero-point Energies -499.238264 Eh
Sum of electronic and thermal Energies -499.224955 Eh
Sum of electronic and thermal Enthalpies -499.224011 Eh
Sum of electronic and thermal Free Energies -499.279294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2157 0.7366 0.1447 0.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5622 -75.7863 -75.3450 -4.9099 -0.5091 -1.6944

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