GENERAL INFO

Title: 000139720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74228
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: -423.312427095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 -0.0004 0.0001 1.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8801 -59.1384 -64.6005 -0.0008 -0.0002 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -423.312400791 Eh
Zero-point correction 0.233030 Eh
Thermal correction to Energy 0.242737 Eh
Thermal correction to Enthalpy 0.243681 Eh
Thermal correction to Gibbs Free Energy 0.199004 Eh
Sum of electronic and zero-point Energies -423.079370 Eh
Sum of electronic and thermal Energies -423.069664 Eh
Sum of electronic and thermal Enthalpies -423.068720 Eh
Sum of electronic and thermal Free Energies -423.113396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 0.0000 0.0000 1.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8165 -59.3045 -64.4330 -0.0001 0.0001 -0.9551

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