GENERAL INFO

Title: 000082334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.482058896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.8464 -1.8600 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0325 -59.2308 -58.8684 0.0021 -0.0013 3.6409

JOB |

Energies

Energy Value Units
SCF Done: -386.482021832 Eh
Zero-point correction 0.246455 Eh
Thermal correction to Energy 0.259020 Eh
Thermal correction to Enthalpy 0.259964 Eh
Thermal correction to Gibbs Free Energy 0.206587 Eh
Sum of electronic and zero-point Energies -386.235567 Eh
Sum of electronic and thermal Energies -386.223002 Eh
Sum of electronic and thermal Enthalpies -386.222058 Eh
Sum of electronic and thermal Free Energies -386.275435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.7275 1.9097 2.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0332 -58.7999 -59.4267 0.0002 0.0011 -3.6910

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