GENERAL INFO

Title: 000094250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61887
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: -499.458880207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2199 -0.7342 -2.9495 3.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1801 -69.5446 -76.2929 3.8503 -5.9667 -2.1478

JOB |

Energies

Energy Value Units
SCF Done: -499.458865276 Eh
Zero-point correction 0.241986 Eh
Thermal correction to Energy 0.254832 Eh
Thermal correction to Enthalpy 0.255776 Eh
Thermal correction to Gibbs Free Energy 0.202089 Eh
Sum of electronic and zero-point Energies -499.216880 Eh
Sum of electronic and thermal Energies -499.204034 Eh
Sum of electronic and thermal Enthalpies -499.203089 Eh
Sum of electronic and thermal Free Energies -499.256777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 0.5306 2.9249 3.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5263 -68.8823 -76.3749 -3.9948 6.0104 -1.9847

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