GENERAL INFO

Title: 000134723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72327
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: -499.489603609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2587 -0.1920 0.5789 2.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6176 -66.7640 -77.1771 -2.3616 10.8591 2.0925

JOB |

Energies

Energy Value Units
SCF Done: -499.489600144 Eh
Zero-point correction 0.241790 Eh
Thermal correction to Energy 0.255201 Eh
Thermal correction to Enthalpy 0.256145 Eh
Thermal correction to Gibbs Free Energy 0.202550 Eh
Sum of electronic and zero-point Energies -499.247810 Eh
Sum of electronic and thermal Energies -499.234399 Eh
Sum of electronic and thermal Enthalpies -499.233455 Eh
Sum of electronic and thermal Free Energies -499.287050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2377 0.2210 -0.6471 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4590 -66.7159 -77.8966 1.8381 -10.4279 2.0114

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