GENERAL INFO

Title: 000238553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145401
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: -499.430395644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3927 0.7158 0.3973 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1376 -69.5472 -75.3395 -0.5052 0.6913 -1.0131

JOB |

Energies

Energy Value Units
SCF Done: -499.430383450 Eh
Zero-point correction 0.239895 Eh
Thermal correction to Energy 0.253317 Eh
Thermal correction to Enthalpy 0.254261 Eh
Thermal correction to Gibbs Free Energy 0.200752 Eh
Sum of electronic and zero-point Energies -499.190488 Eh
Sum of electronic and thermal Energies -499.177067 Eh
Sum of electronic and thermal Enthalpies -499.176122 Eh
Sum of electronic and thermal Free Energies -499.229631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3997 -0.4467 0.6613 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8892 -69.2898 -75.2531 -0.9351 -1.4419 0.7787

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