GENERAL INFO

Title: 000145455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -423.319599121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6527 -0.0022 0.0006 1.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7959 -57.9091 -66.0944 0.0006 0.0055 1.8370

JOB |

Energies

Energy Value Units
SCF Done: -423.319600968 Eh
Zero-point correction 0.229614 Eh
Thermal correction to Energy 0.241408 Eh
Thermal correction to Enthalpy 0.242352 Eh
Thermal correction to Gibbs Free Energy 0.192469 Eh
Sum of electronic and zero-point Energies -423.089987 Eh
Sum of electronic and thermal Energies -423.078193 Eh
Sum of electronic and thermal Enthalpies -423.077249 Eh
Sum of electronic and thermal Free Energies -423.127132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6528 0.0052 0.0007 1.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7183 -57.9508 -66.0526 0.0020 -0.0084 1.9271

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