GENERAL INFO

Title: 000012803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10531
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: -499.447184275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6404 -0.0008 0.0009 1.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7203 -64.0654 -76.8520 -0.0053 -0.0020 -2.0056

JOB |

Energies

Energy Value Units
SCF Done: -499.447223375 Eh
Zero-point correction 0.241757 Eh
Thermal correction to Energy 0.254319 Eh
Thermal correction to Enthalpy 0.255263 Eh
Thermal correction to Gibbs Free Energy 0.204286 Eh
Sum of electronic and zero-point Energies -499.205467 Eh
Sum of electronic and thermal Energies -499.192905 Eh
Sum of electronic and thermal Enthalpies -499.191960 Eh
Sum of electronic and thermal Free Energies -499.242937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -1.6406 -0.0010 1.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7826 -70.3546 -77.1351 0.0045 -0.5724 -0.0035

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