GENERAL INFO

Title: 000026556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16894
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: -499.433173199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5754 1.7214 0.0075 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7149 -67.4847 -76.2321 6.8503 -1.8947 3.2264

JOB |

Energies

Energy Value Units
SCF Done: -499.433175584 Eh
Zero-point correction 0.241773 Eh
Thermal correction to Energy 0.254585 Eh
Thermal correction to Enthalpy 0.255529 Eh
Thermal correction to Gibbs Free Energy 0.201409 Eh
Sum of electronic and zero-point Energies -499.191403 Eh
Sum of electronic and thermal Energies -499.178591 Eh
Sum of electronic and thermal Enthalpies -499.177647 Eh
Sum of electronic and thermal Free Energies -499.231766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6332 -1.6707 0.3237 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5580 -67.0996 -77.1054 -5.9781 3.0815 1.4191

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