GENERAL INFO

Title: 000144543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -461.364010159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5542 0.0123 0.1463 0.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6738 -64.5480 -69.8119 -0.0005 -0.9730 0.5860

JOB |

Energies

Energy Value Units
SCF Done: -461.363991742 Eh
Zero-point correction 0.240791 Eh
Thermal correction to Energy 0.249737 Eh
Thermal correction to Enthalpy 0.250682 Eh
Thermal correction to Gibbs Free Energy 0.207443 Eh
Sum of electronic and zero-point Energies -461.123201 Eh
Sum of electronic and thermal Energies -461.114254 Eh
Sum of electronic and thermal Enthalpies -461.113310 Eh
Sum of electronic and thermal Free Energies -461.156549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 -0.0160 0.1450 0.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6526 -64.5159 -69.8453 -0.0342 0.9719 -0.4116

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