GENERAL INFO

Title: 000036164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23953
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: -499.490994737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0969 -2.5551 0.0011 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7022 -73.4165 -73.9048 -6.1908 0.0043 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -499.490944101 Eh
Zero-point correction 0.249106 Eh
Thermal correction to Energy 0.258674 Eh
Thermal correction to Enthalpy 0.259618 Eh
Thermal correction to Gibbs Free Energy 0.215375 Eh
Sum of electronic and zero-point Energies -499.241838 Eh
Sum of electronic and thermal Energies -499.232270 Eh
Sum of electronic and thermal Enthalpies -499.231326 Eh
Sum of electronic and thermal Free Energies -499.275569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 -2.5488 -0.0001 2.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1807 -74.0499 -73.9059 5.8216 0.0007 0.0003

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