GENERAL INFO

Title: 000213512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2
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: -500.690815703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -1.5466 0.0043 1.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3480 -67.2565 -70.7890 0.0302 0.0184 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -500.690815705 Eh
Zero-point correction 0.270011 Eh
Thermal correction to Energy 0.280257 Eh
Thermal correction to Enthalpy 0.281201 Eh
Thermal correction to Gibbs Free Energy 0.236228 Eh
Sum of electronic and zero-point Energies -500.420805 Eh
Sum of electronic and thermal Energies -500.410559 Eh
Sum of electronic and thermal Enthalpies -500.409615 Eh
Sum of electronic and thermal Free Energies -500.454587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.5466 0.0003 1.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3480 -67.3935 -70.7890 0.0008 -0.0005 0.0001

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