GENERAL INFO

Title: 000151268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94488
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: -499.463468752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5053 -0.0271 -0.8697 2.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4784 -66.0274 -80.7435 0.6725 10.4861 -0.5694

JOB |

Energies

Energy Value Units
SCF Done: -499.463457344 Eh
Zero-point correction 0.242048 Eh
Thermal correction to Energy 0.255460 Eh
Thermal correction to Enthalpy 0.256404 Eh
Thermal correction to Gibbs Free Energy 0.201026 Eh
Sum of electronic and zero-point Energies -499.221409 Eh
Sum of electronic and thermal Energies -499.207997 Eh
Sum of electronic and thermal Enthalpies -499.207053 Eh
Sum of electronic and thermal Free Energies -499.262431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4956 0.0233 -0.8974 2.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2259 -66.0120 -80.9804 0.2775 -10.2681 0.1942

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