GENERAL INFO

Title: 000251556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2
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: -499.487714608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8103 0.9769 1.2637 2.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5879 -68.4698 -78.5390 4.6791 -1.5486 -1.9644

JOB |

Energies

Energy Value Units
SCF Done: -499.487709256 Eh
Zero-point correction 0.241658 Eh
Thermal correction to Energy 0.254671 Eh
Thermal correction to Enthalpy 0.255615 Eh
Thermal correction to Gibbs Free Energy 0.203267 Eh
Sum of electronic and zero-point Energies -499.246052 Eh
Sum of electronic and thermal Energies -499.233038 Eh
Sum of electronic and thermal Enthalpies -499.232094 Eh
Sum of electronic and thermal Free Energies -499.284442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8106 -0.9837 1.2579 2.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0920 -68.5415 -78.7062 4.5091 1.4443 1.9323

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